PubChemLite - Ricinoleamidopropyl betaine (C25H49N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@H](C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O)O

InChI

InChI=1S/C25H48N2O4/c1-4-5-6-13-17-23(28)18-14-11-9-7-8-10-12-15-19-24(29)26-20-16-21-27(2,3)22-25(30)31/h11,14,23,28H,4-10,12-13,15-22H2,1-3H3,(H-,26,29,30,31)/p+1/b14-11-/t23-/m1/s1

InChIKey

ZMXWTYDZWPGTOM-LKAWRWRFSA-O

Compound name

carboxymethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium

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]+	442.37651	229.5
[M+Na]+	464.35845	237.2
[M-H]-	440.36195	226.4
[M+NH4]+	459.40305	229.9
[M+K]+	480.33239	231.8
[M+H-H2O]+	424.36649	222.1
[M+HCOO]-	486.36743	236.0
[M+CH3COO]-	500.38308	230.3
[M+Na-2H]-	462.34390	217.0
[M]+	441.36868	224.4
[M]-	441.36978	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.37651

229.5

[M+Na]+

464.35845

237.2

[M-H]-

440.36195

226.4

[M+NH4]+

459.40305

229.9

[M+K]+

480.33239

231.8

[M+H-H2O]+

424.36649

222.1

[M+HCOO]-

486.36743

236.0

[M+CH3COO]-

500.38308

230.3

[M+Na-2H]-

462.34390

217.0

[M]+

441.36868

224.4

[M]-

441.36978

224.4

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

Ricinoleamidopropyl betaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe