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]+ 317.211136 175.5
[M+Na]+ 339.193078 180.4
[M-H]- 315.196584 176.8
[M+NH4]+ 334.237683 191.7
[M+K]+ 355.167018 176.0
[M+H-H2O]+ 299.201120 170.8
[M+HCOO]- 361.202061 190.7
[M+CH3COO]- 375.217711 208.2
[M+Na-2H]- 337.178526 171.6
[M]+ 316.20331142 175.0
[M]- 316.20440858 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.