CID 73242221

9,17beta-hydroxy-androsta-1,4-dien-3-one

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@]12CC[C@]3([C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@@]43C)O
InChI
InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-16,21-22H,3-6,9-10H2,1-2H3/t14-,15-,16-,17-,18-,19+/m0/s1
InChIKey
BDTCDYJFOLOAGO-KOUJMVCDSA-N
Compound name
(8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1882 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 173.8
[M+Na]+ 325.17742 181.2
[M-H]- 301.18092 176.5
[M+NH4]+ 320.22202 198.3
[M+K]+ 341.15136 175.0
[M+H-H2O]+ 285.18546 168.3
[M+HCOO]- 347.18640 183.6
[M+CH3COO]- 361.20205 183.4
[M+Na-2H]- 323.16287 176.7
[M]+ 302.18765 168.3
[M]- 302.18875 168.3
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

No patent data available for this compound.