CID 129011085

Dihydrotestosterone diglucuronide

Structural Information

Molecular Formula
C31H46O14
SMILES
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C
InChI
InChI=1S/C31H46O14/c1-30-9-7-13(32)11-12(30)3-4-14-15-5-6-17(31(15,2)10-8-16(14)30)42-29-25(21(36)20(35)24(44-29)27(40)41)45-28-22(37)18(33)19(34)23(43-28)26(38)39/h12,14-25,28-29,33-37H,3-11H2,1-2H3,(H,38,39)(H,40,41)/t12-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25+,28-,29+,30-,31-/m0/s1
InChIKey
HCBFNYJWBTZVOD-ZLLOFXDPSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

0
Patents

642.28876 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.29604 246.7
[M+Na]+ 665.27798 246.6
[M-H]- 641.28148 241.4
[M+NH4]+ 660.32258 246.2
[M+K]+ 681.25192 246.7
[M+H-H2O]+ 625.28602 236.3
[M+HCOO]- 687.28696 248.0
[M+CH3COO]- 701.30261 251.9
[M+Na-2H]- 663.26343 265.8
[M]+ 642.28821 247.8
[M]- 642.28931 247.8
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

No patent data available for this compound.