CID 6852393

Androstenone

Structural Information

Molecular Formula
C19H28O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CCC(=O)C4)C
InChI
InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
InChIKey
HFVMLYAGWXSTQI-QYXZOKGRSA-N
Compound name
(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

321
References

1482
Patents

272.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.22130 169.0
[M+Na]+ 295.20324 174.1
[M-H]- 271.20674 173.3
[M+NH4]+ 290.24784 193.8
[M+K]+ 311.17718 168.3
[M+H-H2O]+ 255.21128 162.1
[M+HCOO]- 317.21222 180.1
[M+CH3COO]- 331.22787 178.8
[M+Na-2H]- 293.18869 170.3
[M]+ 272.21347 161.2
[M]- 272.21457 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