CID 15081131

Schembl21587

Structural Information

Molecular Formula
C22H30O3
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC(=O)C)/C)/C
InChI
InChI=1S/C22H30O3/c1-16(9-7-10-17(2)15-21(24)25-19(4)23)12-13-20-18(3)11-8-14-22(20,5)6/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChIKey
DJYTWZQQWMOATO-DXYSAURFSA-N
Compound name
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9631
Patents

342.21948 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.226756 183.3
[M+Na]+ 365.208698 187.3
[M-H]- 341.212204 185.5
[M+NH4]+ 360.253303 199.1
[M+K]+ 381.182638 183.1
[M+H-H2O]+ 325.216740 178.1
[M+HCOO]- 387.217681 198.7
[M+CH3COO]- 401.233331 213.4
[M+Na-2H]- 363.194146 178.5
[M]+ 342.21893142 183.5
[M]- 342.22002858 183.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe