CID 5280411

12-oxo-phytodienoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1
InChIKey
PMTMAFAPLCGXGK-JMTMCXQRSA-N
Compound name
8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

199
References

1664
Patents

292.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 175.1
[M+Na]+ 315.19308 179.5
[M-H]- 291.19658 176.0
[M+NH4]+ 310.23768 191.9
[M+K]+ 331.16702 175.0
[M+H-H2O]+ 275.20112 168.9
[M+HCOO]- 337.20206 194.6
[M+CH3COO]- 351.21771 202.2
[M+Na-2H]- 313.17853 172.3
[M]+ 292.20331 177.9
[M]- 292.20441 177.9
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.