CID 168007554

Chebi:194478

Structural Information

Molecular Formula
C20H30O3
SMILES
CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(C)CC(=O)O)/C
InChI
InChI=1S/C20H30O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15,18,21H,11-13H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+
InChIKey
ZJWNTFRBIBFJFC-KEUMZJLDSA-N
Compound name
(4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.226756 178.5
[M+Na]+ 341.208698 182.6
[M-H]- 317.212204 178.3
[M+NH4]+ 336.253303 194.0
[M+K]+ 357.182638 178.0
[M+H-H2O]+ 301.216740 173.9
[M+HCOO]- 363.217681 191.9
[M+CH3COO]- 377.233331 206.6
[M+Na-2H]- 339.194146 173.9
[M]+ 318.21893142 176.8
[M]- 318.22002858 176.8
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

No patent data available for this compound.