PubChemLite - 73338-66-6 (C19H33N3O10)

Structural Information

Molecular Formula

SMILES

C(CN(CCC(=O)O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O)C(=O)O

InChI

InChI=1S/C19H33N3O10/c23-15(24)1-6-20(7-2-16(25)26)11-13-22(10-5-19(31)32)14-12-21(8-3-17(27)28)9-4-18(29)30/h1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)

InChIKey

VMQYJVUVHJKOLB-UHFFFAOYSA-N

Compound name

3-[2-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)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]+	464.22386	216.1
[M+Na]+	486.20580	226.4
[M-H]-	462.20930	225.9
[M+NH4]+	481.25040	225.3
[M+K]+	502.17974	219.8
[M+H-H2O]+	446.21384	217.3
[M+HCOO]-	508.21478	206.8
[M+CH3COO]-	522.23043	240.8
[M+Na-2H]-	484.19125	207.5
[M]+	463.21603	209.2
[M]-	463.21713	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.22386

216.1

[M+Na]+

486.20580

226.4

[M-H]-

462.20930

225.9

[M+NH4]+

481.25040

225.3

[M+K]+

502.17974

219.8

[M+H-H2O]+

446.21384

217.3

[M+HCOO]-

508.21478

206.8

[M+CH3COO]-

522.23043

240.8

[M+Na-2H]-

484.19125

207.5

[M]+

463.21603

209.2

[M]-

463.21713

209.2

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

73338-66-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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