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]+ 319.22676 178.5
[M+Na]+ 341.20870 182.6
[M-H]- 317.21220 178.3
[M+NH4]+ 336.25330 194.0
[M+K]+ 357.18264 178.0
[M+H-H2O]+ 301.21674 173.9
[M+HCOO]- 363.21768 191.9
[M+CH3COO]- 377.23333 206.6
[M+Na-2H]- 339.19415 173.9
[M]+ 318.21893 176.8
[M]- 318.22003 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.