CID 53480452

11-beta-hydroxyandrosterone-3-glucuronide

Structural Information

Molecular Formula
C25H38O9
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey
BRPLOVMHAFXVOQ-HUMIJZDLSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5S,8S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

482.2516 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.25888 210.0
[M+Na]+ 505.24082 213.2
[M+NH4]+ 500.28542 216.6
[M+K]+ 521.21476 210.1
[M-H]- 481.24432 209.9
[M+Na-2H]- 503.22627 205.3
[M]+ 482.25105 209.9
[M]- 482.25215 209.9
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