PubChemLite - 71701-08-1 (C22H41N3O10S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H41N3O10S/c1-2-3-4-5-6-7-8-9-11-24(16-20(27)28)13-14-25(17-21(29)30)12-10-23-19(26)15-18(22(31)32)36(33,34)35/h18H,2-17H2,1H3,(H,23,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34,35)

InChIKey

KKDWYKBUJIMAEO-UHFFFAOYSA-N

Compound name

4-[2-[carboxymethyl-[2-[carboxymethyl(decyl)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]+	540.25858	228.8
[M+Na]+	562.24052	236.2
[M-H]-	538.24402	235.7
[M+NH4]+	557.28512	237.0
[M+K]+	578.21446	232.6
[M+H-H2O]+	522.24856	226.9
[M+HCOO]-	584.24950	220.8
[M+CH3COO]-	598.26515	250.4
[M+Na-2H]-	560.22597	217.5
[M]+	539.25075	224.3
[M]-	539.25185	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.25858

228.8

[M+Na]+

562.24052

236.2

[M-H]-

538.24402

235.7

[M+NH4]+

557.28512

237.0

[M+K]+

578.21446

232.6

[M+H-H2O]+

522.24856

226.9

[M+HCOO]-

584.24950

220.8

[M+CH3COO]-

598.26515

250.4

[M+Na-2H]-

560.22597

217.5

[M]+

539.25075

224.3

[M]-

539.25185

224.3

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

71701-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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