CID 257409

17-hydroxyandrostan-19-ol-3-one

Structural Information

Molecular Formula
C19H30O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CCC(=O)C4)CO
InChI
InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h12,14-17,20,22H,2-11H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1
InChIKey
ZCXLTIZTHGOSFH-GLOHGQAKSA-N
Compound name
(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

306.21948 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.22676 176.7
[M+Na]+ 329.20870 184.1
[M+NH4]+ 324.25330 188.6
[M+K]+ 345.18264 175.5
[M-H]- 305.21220 178.1
[M+Na-2H]- 327.19415 177.4
[M]+ 306.21893 178.2
[M]- 306.22003 178.2
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