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]+	293.211136	175.1
[M+Na]+	315.193078	179.5
[M-H]-	291.196584	176.0
[M+NH4]+	310.237683	191.9
[M+K]+	331.167018	175.0
[M+H-H2O]+	275.201120	168.9
[M+HCOO]-	337.202061	194.6
[M+CH3COO]-	351.217711	202.2
[M+Na-2H]-	313.178526	172.3
[M]+	292.20331142	177.9
[M]-	292.20440858	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

293.211136

175.1

[M+Na]+

315.193078

179.5

[M-H]-

291.196584

176.0

[M+NH4]+

310.237683

191.9

[M+K]+

331.167018

175.0

[M+H-H2O]+

275.201120

168.9

[M+HCOO]-

337.202061

194.6

[M+CH3COO]-

351.217711

202.2

[M+Na-2H]-

313.178526

172.3

[M]+

292.20331142

177.9

[M]-

292.20440858

177.9

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

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