Disodium oleoamphodipropionate (C28H52N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CCC(=O)O)CCOCCC(=O)O

InChI

InChI=1S/C28H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(31)29-20-22-30(21-18-27(32)33)23-25-36-24-19-28(34)35/h9-10H,2-8,11-25H2,1H3,(H,29,31)(H,32,33)(H,34,35)/b10-9-

InChIKey

IFKKAEGQVGPBGC-KTKRTIGZSA-N

Compound name

3-[2-(2-carboxyethoxy)ethyl-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]propanoic 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]+	513.389776	240.8
[M+Na]+	535.371718	249.6
[M-H]-	511.375224	237.5
[M+NH4]+	530.416323	243.8
[M+K]+	551.345658	245.6
[M+H-H2O]+	495.379760	240.4
[M+HCOO]-	557.380701	240.5
[M+CH3COO]-	571.396351	250.3
[M+Na-2H]-	533.357166	227.6
[M]+	512.38195142	235.5
[M]-	512.38304858	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.389776

240.8

[M+Na]+

535.371718

249.6

[M-H]-

511.375224

237.5

[M+NH4]+

530.416323

243.8

[M+K]+

551.345658

245.6

[M+H-H2O]+

495.379760

240.4

[M+HCOO]-

557.380701

240.5

[M+CH3COO]-

571.396351

250.3

[M+Na-2H]-

533.357166

227.6

[M]+

512.38195142

235.5

[M]-

512.38304858

235.5

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

Disodium oleoamphodipropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe