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
2
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 175.5
[M+Na]+ 339.19308 180.4
[M-H]- 315.19658 176.8
[M+NH4]+ 334.23768 191.7
[M+K]+ 355.16702 176.0
[M+H-H2O]+ 299.20112 170.8
[M+HCOO]- 361.20206 190.7
[M+CH3COO]- 375.21771 208.2
[M+Na-2H]- 337.17853 171.6
[M]+ 316.20331 175.0
[M]- 316.20441 175.0
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.