CID 5460852

6-dehydrotestosterone 17-glucosiduronic acid

Structural Information

Molecular Formula
C25H34O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C=CC5=CC(=O)CC[C@]35C
InChI
InChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey
GCIVSXAHMONYLO-HMAFJQTKSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

462.22537 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.23265 207.2
[M+Na]+ 485.21459 210.3
[M-H]- 461.21809 209.8
[M+NH4]+ 480.25919 219.9
[M+K]+ 501.18853 207.5
[M+H-H2O]+ 445.22263 201.7
[M+HCOO]- 507.22357 207.4
[M+CH3COO]- 521.23922 230.4
[M+Na-2H]- 483.20004 204.0
[M]+ 462.22482 201.8
[M]- 462.22592 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe