4-OHE1-1-N3Ade

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Systematic / IUPAC Name: (8R,9S,13S,14S)-3,4-Dihydroxy-1-(6-imino-7H-purin-3-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

ID: Reference10239

Other Names: 1-(6-Amino-3H-purine-3-yl)-4-hydroxyestrone;
ROG-UNE-004

Formula: C23H25N5O3

Spectral Data

4-OHE1-1-N3Ade 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
No. of Spectral Trees 1
No. of Spectra 701
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 2/12/2021 2:35:23 PM
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Identificators

InChI InChI=1S/C23H25N5O3/c1-23-7-6-12-11(14(23)4-5-17(23)30)2-3-13-18(12)15(8-16(29)20(13)31)28-10-27-21(24)19-22(28)26-9-25-19/h8-12,14,29,31H,2-7,24H2,1H3/t11-,12+,14+,23+/m1/s1
InChI Key LVRDBTPLRBNEKH-RPRYFYCUSA-N
Canonical SMILES O=C1CC[C@@]2([H])[C@]3([H])CCC4=C(O)C(O)=CC(N(C=N5)C6=C(NC=N6)C5=N)=C4[C@@]3([H])CC[C@]12C
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Other Names 1-(6-Amino-3H-purine-3-yl)-4-hydroxyestrone;
ROG-UNE-004

In Other Databases

PubChem 136697414
ChemSpider 48063775