PubChemLite - 869-52-3 (C18H30N4O12)

Structural Information

Molecular Formula

SMILES

C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)

InChIKey

RAEOEMDZDMCHJA-UHFFFAOYSA-N

Compound name

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic 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]+	495.19332	222.0
[M+Na]+	517.17526	232.8
[M+NH4]+	512.21986	233.7
[M+K]+	533.14920	230.7
[M-H]-	493.17876	236.8
[M+Na-2H]-	515.16071	233.1
[M]+	494.18549	228.6
[M]-	494.18659	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.19332

222.0

[M+Na]+

517.17526

232.8

[M+NH4]+

512.21986

233.7

[M+K]+

533.14920

230.7

[M-H]-

493.17876

236.8

[M+Na-2H]-

515.16071

233.1

[M]+

494.18549

228.6

[M]-

494.18659

228.6

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

869-52-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe