CID 15541536

Isopimara-7,15-dien-3-one

Structural Information

Molecular Formula
C20H30O
SMILES
C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)C1)C=C
InChI
InChI=1S/C20H30O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-16H,1,8-13H2,2-5H3/t15-,16-,19-,20+/m0/s1
InChIKey
YAXFLCDQLAZOPS-CPLUKWAASA-N
Compound name
(4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.22968 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.236956 168.5
[M+Na]+ 309.218898 175.2
[M-H]- 285.222404 172.7
[M+NH4]+ 304.263503 192.5
[M+K]+ 325.192838 170.2
[M+H-H2O]+ 269.226940 162.3
[M+HCOO]- 331.227881 180.6
[M+CH3COO]- 345.243531 205.8
[M+Na-2H]- 307.204346 171.5
[M]+ 286.22913142 163.6
[M]- 286.23022858 163.6
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

No patent data available for this compound.