CID 3034755

3,17-androstanediol glucuronide

Structural Information

Molecular Formula
C25H40O8
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)OC(=O)[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O)O)O)O
InChI
InChI=1S/C25H40O8/c1-24-9-7-13(32-23(31)21-19(28)18(27)20(29)22(30)33-21)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-22,26-30H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,22+,24-,25-/m0/s1
InChIKey
TWDCYBTXSUNASK-WGGIPMEBSA-N
Compound name
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

184
References

71
Patents

468.2723 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.27958 209.5
[M+Na]+ 491.26152 212.8
[M+NH4]+ 486.30612 216.9
[M+K]+ 507.23546 209.0
[M-H]- 467.26502 210.1
[M+Na-2H]- 489.24697 205.2
[M]+ 468.27175 209.7
[M]- 468.27285 209.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe