CID 65542

7alpha-hydroxyandrost-4-ene-3,17-dione

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=CC(=O)CC[C@]34C)O
InChI
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1
InChIKey
LFWLQMQUJQUZBD-TYHLISGHSA-N
Compound name
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

45
Patents

302.1882 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 173.8
[M+Na]+ 325.17742 183.0
[M+NH4]+ 320.22202 185.8
[M+K]+ 341.15136 174.1
[M-H]- 301.18092 175.7
[M+Na-2H]- 323.16287 175.7
[M]+ 302.18765 175.7
[M]- 302.18875 175.7
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