4-{[(2S,5aS,8aR)-2-{3-[(4-Fluorobenzyl)amino]-3-oxopropyl}-1-methyl-5-oxooctahydropyrrolo[3,2-E][1,4]diazepin-6(1H)-yl]methyl}benzoic acid

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Systematic / IUPAC Name: 4-[[(2S,5aS,8aR)-2-[3-[(4-Fluorophenyl)methylamino]-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-E][1,4]diazepin-6-yl]methyl]benzoic acid

ID: Reference10262

Other Names: Benzoic acid, 4-[[(2S,5aS,8aR)-2-[3-[[(4-fluorophenyl)methyl]amino]-3-oxopropyl]octahydro-1-methyl-5-oxopyrrolo[3,2-E]-1,4-diazepin-6(1H)-yl]methyl]-;
NAT23-390905

Formula: C26H31FN4O4

Spectral Data

4-{[(2S,5aS,8aR)-2-{3-[(4-Fluorobenzyl)amino]-3-oxopropyl}-1-methyl-5-oxooctahydropyrrolo[3,2-E][1,4]diazepin-6(1H)-yl]methyl}benzoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 1674
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers FT
Last Modification 2/26/2021 11:45:27 AM
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Identificators

InChI InChI=1S/C26H31FN4O4/c1-30-21(10-11-23(32)28-14-17-4-8-20(27)9-5-17)15-29-25(33)24-22(30)12-13-31(24)16-18-2-6-19(7-3-18)26(34)35/h2-9,21-22,24H,10-16H2,1H3,(H,28,32)(H,29,33)(H,34,35)/t21-,22+,24-/m0/s1
InChI Key ITNXWJMHXPFIBT-ZDXQCDESSA-N
Canonical SMILES CN1C2CCN(C2C(=O)NCC1CCC(=O)NCC3=CC=C(C=C3)F)CC4=CC=C(C=C4)C(=O)O
CAS
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Other Names Benzoic acid, 4-[[(2S,5aS,8aR)-2-[3-[[(4-fluorophenyl)methyl]amino]-3-oxopropyl]octahydro-1-methyl-5-oxopyrrolo[3,2-E]-1,4-diazepin-6(1H)-yl]methyl]-;
NAT23-390905

In Other Databases

PubChem 45360924
ChemSpider 21383088