CID 45092588

3 beta,7 beta,15 alpha-trihydroxy-5-androsten-17-one

Structural Information

Molecular Formula
C19H28O4
SMILES
C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H](CC4=O)O)C)O)O
InChI
InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1
InChIKey
FTEHGIIZAGEILF-KFXHTDORSA-N
Compound name
(3S,7R,8R,9S,10R,13S,14S,15S)-3,7,15-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

45
Patents

320.19876 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 177.2
[M+Na]+ 343.18798 183.5
[M-H]- 319.19148 178.3
[M+NH4]+ 338.23258 198.7
[M+K]+ 359.16192 177.5
[M+H-H2O]+ 303.19602 172.8
[M+HCOO]- 365.19696 184.0
[M+CH3COO]- 379.21261 185.7
[M+Na-2H]- 341.17343 177.0
[M]+ 320.19821 170.3
[M]- 320.19931 170.3
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