CID 13071357

14-hydroxyandrost-4-ene-3,17-dione

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CCC4=O)O)C
InChI
InChI=1S/C19H26O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-15,22H,3-10H2,1-2H3/t14-,15+,17-,18+,19+/m0/s1
InChIKey
XEYANIGWTWXVBC-BSWVEEBUSA-N
Compound name
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

302.1882 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 173.3
[M+Na]+ 325.17742 180.2
[M-H]- 301.18092 176.9
[M+NH4]+ 320.22202 198.2
[M+K]+ 341.15136 174.4
[M+H-H2O]+ 285.18546 167.4
[M+HCOO]- 347.18640 183.3
[M+CH3COO]- 361.20205 183.0
[M+Na-2H]- 323.16287 175.6
[M]+ 302.18765 167.2
[M]- 302.18875 167.2
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