CID 171116463

5alpha-androstan-16alpha,17beta-diol-3one

Structural Information

Molecular Formula
C19H30O3
SMILES
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C
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/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13+,14-,15-,16+,17-,18-,19-/m0/s1
InChIKey
LEYBYOWGIAPKKP-QMMYDPBZSA-N
Compound name
(5S,8R,9S,10S,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-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

0
Patents

306.21948 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.22676 176.1
[M+Na]+ 329.20870 181.0
[M-H]- 305.21220 177.8
[M+NH4]+ 324.25330 198.5
[M+K]+ 345.18264 175.1
[M+H-H2O]+ 289.21674 170.9
[M+HCOO]- 351.21768 182.8
[M+CH3COO]- 365.23333 184.4
[M+Na-2H]- 327.19415 175.4
[M]+ 306.21893 167.4
[M]- 306.22003 167.4
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

No patent data available for this compound.