2-[1-[2-[[(1R,5R,6R)-3-[[(2S)-1-Amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid

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Systematic / IUPAC Name: [1-(2-{[(1R,5R,6R)-3-{[(2S)-1-Amino-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]carbamoyl}-5,6-dihydroxy-2-cyclohexen-1-yl]amino}-2-oxoethyl)cyclopentyl]acetic acid

ID: Reference13342

Other Names: Cyclopentaneacetic acid, 1-[2-[[(1R,5R,6R)-3-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]amino]carbonyl]-5,6-dihydroxy-2-cyclohexen-1-yl]amino]-2-oxoethyl]-;
NAT2-252288

Formula: C25H33N3O8

Spectral Data

2-[1-[2-[[(1R,5R,6R)-3-[[(2S)-1-Amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 3135
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 2/7/2025 12:24:39 PM
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Identificators

InChI InChI=1S/C25H33N3O8/c26-23(35)18(9-14-3-5-16(29)6-4-14)28-24(36)15-10-17(22(34)19(30)11-15)27-20(31)12-25(13-21(32)33)7-1-2-8-25/h3-6,10,17-19,22,29-30,34H,1-2,7-9,11-13H2,(H2,26,35)(H,27,31)(H,28,36)(H,32,33)/t17-,18+,19-,22-/m1/s1
InChI Key IEKSGBWVQIOTNV-VQQMMKBISA-N
Canonical SMILES C1CCC(C1)(CC(=O)NC2C=C(CC(C2O)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)CC(=O)O
CAS
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Other Names Cyclopentaneacetic acid, 1-[2-[[(1R,5R,6R)-3-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]amino]carbonyl]-5,6-dihydroxy-2-cyclohexen-1-yl]amino]-2-oxoethyl]-;
NAT2-252288

In Other Databases

PubChem 7134448
ChemSpider 5477734