CID 92979

Androsta-4,16-dien-3-one

Structural Information

Molecular Formula
C19H26O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=CC(=O)CC[C@]34C
InChI
InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1
InChIKey
HNDHDMOSWUAEAW-VMXHOPILSA-N
Compound name
(8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

76
References

715
Patents

270.19836 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.20564 167.5
[M+Na]+ 293.18758 173.7
[M-H]- 269.19108 172.3
[M+NH4]+ 288.23218 192.4
[M+K]+ 309.16152 167.7
[M+H-H2O]+ 253.19562 160.5
[M+HCOO]- 315.19656 180.1
[M+CH3COO]- 329.21221 177.9
[M+Na-2H]- 291.17303 169.8
[M]+ 270.19781 161.2
[M]- 270.19891 161.2
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