PubChemLite - 3-methyl-1-[3-[[(9z,12z)-octadeca-9,12-dienoyl]amino]propyl]pyridin-1-ium-4-carboxylic acid (C28H45N2O3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+]1=CC(=C(C=C1)C(=O)O)C

InChI

InChI=1S/C28H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)29-21-18-22-30-23-20-26(28(32)33)25(2)24-30/h7-8,10-11,20,23-24H,3-6,9,12-19,21-22H2,1-2H3,(H-,29,31,32,33)/p+1/b8-7-,11-10-

InChIKey

OKMBSTLKRRSPTR-NQLNTKRDSA-O

Compound name

3-methyl-1-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]pyridin-1-ium-4-carboxylic 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]+	458.35030	224.4
[M+Na]+	480.33224	224.6
[M-H]-	456.33574	222.7
[M+NH4]+	475.37684	230.6
[M+K]+	496.30618	211.9
[M+H-H2O]+	440.34028	217.2
[M+HCOO]-	502.34122	239.9
[M+CH3COO]-	516.35687	230.3
[M+Na-2H]-	478.31769	221.3
[M]+	457.34247	228.4
[M]-	457.34357	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.35030

224.4

[M+Na]+

480.33224

224.6

[M-H]-

456.33574

222.7

[M+NH4]+

475.37684

230.6

[M+K]+

496.30618

211.9

[M+H-H2O]+

440.34028

217.2

[M+HCOO]-

502.34122

239.9

[M+CH3COO]-

516.35687

230.3

[M+Na-2H]-

478.31769

221.3

[M]+

457.34247

228.4

[M]-

457.34357

228.4

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

3-methyl-1-[3-[[(9z,12z)-octadeca-9,12-dienoyl]amino]propyl]pyridin-1-ium-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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