CID 166451873

Chebi:194184

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(C)CC(=O)O)/C
InChI
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+
InChIKey
XMIWQNUYRMSNDU-KEUMZJLDSA-N
Compound name
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-4,6,8-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 179.9
[M+Na]+ 339.19308 188.3
[M+NH4]+ 334.23768 185.8
[M+K]+ 355.16702 180.9
[M-H]- 315.19658 178.7
[M+Na-2H]- 337.17853 181.5
[M]+ 316.20331 180.4
[M]- 316.20441 180.4
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.