CID 11243707

16alpha-hydroxyetiocholanolone

Structural Information

Molecular Formula
C19H30O3
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O
InChI
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-16,20-21H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,16-,18+,19+/m1/s1
InChIKey
HLQYTKUIIJTNHH-NMTBMHBSSA-N
Compound name
(3R,5R,8R,9S,10S,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

306.21948 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.22676 175.8
[M+Na]+ 329.20870 183.6
[M+NH4]+ 324.25330 187.7
[M+K]+ 345.18264 175.2
[M-H]- 305.21220 177.3
[M+Na-2H]- 327.19415 176.4
[M]+ 306.21893 177.4
[M]- 306.22003 177.4
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