PubChemLite - Butanoic acid, 4-((2-((carboxymethyl)(2-((carboxymethyl)dodecylamino)ethyl)amino)ethyl)amino)-4-oxo-2-sulfo-, sodium salt (1:4) (C24H45N3O10S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN(CCN(CCNC(=O)CC(C(=O)O)S(=O)(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C24H45N3O10S/c1-2-3-4-5-6-7-8-9-10-11-13-26(18-22(29)30)15-16-27(19-23(31)32)14-12-25-21(28)17-20(24(33)34)38(35,36)37/h20H,2-19H2,1H3,(H,25,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)

InChIKey

NBPDGHYFVMFSBB-UHFFFAOYSA-N

Compound name

4-[2-[carboxymethyl-[2-[carboxymethyl(dodecyl)amino]ethyl]amino]ethylamino]-4-oxo-2-sulfobutanoic 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]+	568.28988	235.7
[M+Na]+	590.27182	242.8
[M-H]-	566.27532	241.9
[M+NH4]+	585.31642	243.9
[M+K]+	606.24576	239.9
[M+H-H2O]+	550.27986	233.6
[M+HCOO]-	612.28080	226.8
[M+CH3COO]-	626.29645	255.9
[M+Na-2H]-	588.25727	223.6
[M]+	567.28205	231.2
[M]-	567.28315	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.28988

235.7

[M+Na]+

590.27182

242.8

[M-H]-

566.27532

241.9

[M+NH4]+

585.31642

243.9

[M+K]+

606.24576

239.9

[M+H-H2O]+

550.27986

233.6

[M+HCOO]-

612.28080

226.8

[M+CH3COO]-

626.29645

255.9

[M+Na-2H]-

588.25727

223.6

[M]+

567.28205

231.2

[M]-

567.28315

231.2

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

Butanoic acid, 4-((2-((carboxymethyl)(2-((carboxymethyl)dodecylamino)ethyl)amino)ethyl)amino)-4-oxo-2-sulfo-, sodium salt (1:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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