PubChemLite - Glycerin linoleate isophthalate (C29H42O7)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)C1=CC=CC(=C1)C(=O)O)O

InChI

InChI=1S/C29H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(31)35-22-26(30)23-36-29(34)25-19-17-18-24(21-25)28(32)33/h7-10,17-19,21,26,30H,2-6,11-16,20,22-23H2,1H3,(H,32,33)/b8-7-,10-9-

InChIKey

NLNXAASMYDCIPX-QRLRYFCNSA-N

Compound name

3-[2-hydroxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]carbonylbenzoic 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]+	503.30034	229.0
[M+Na]+	525.28228	227.7
[M-H]-	501.28578	226.5
[M+NH4]+	520.32688	215.5
[M+K]+	541.25622	222.9
[M+H-H2O]+	485.29032	219.7
[M+HCOO]-	547.29126	220.1
[M+CH3COO]-	561.30691	237.8
[M+Na-2H]-	523.26773	220.8
[M]+	502.29251	236.3
[M]-	502.29361	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.30034

229.0

[M+Na]+

525.28228

227.7

[M-H]-

501.28578

226.5

[M+NH4]+

520.32688

215.5

[M+K]+

541.25622

222.9

[M+H-H2O]+

485.29032

219.7

[M+HCOO]-

547.29126

220.1

[M+CH3COO]-

561.30691

237.8

[M+Na-2H]-

523.26773

220.8

[M]+

502.29251

236.3

[M]-

502.29361

236.3

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

Glycerin linoleate isophthalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe