PubChemLite - 12-oxo-phytodienoic acid (C18H28O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.21114	175.5
[M+Na]+	315.19308	183.2
[M+NH4]+	310.23768	180.8
[M+K]+	331.16702	178.2
[M-H]-	291.19658	174.5
[M+Na-2H]-	313.17853	175.9
[M]+	292.20331	175.8
[M]-	292.20441	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

293.21114

175.5

[M+Na]+

315.19308

183.2

[M+NH4]+

310.23768

180.8

[M+K]+

331.16702

178.2

[M-H]-

291.19658

174.5

[M+Na-2H]-

313.17853

175.9

[M]+

292.20331

175.8

[M]-

292.20441

175.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

12-oxo-phytodienoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe