PubChemLite - 482-54-2 (C14H22N2O8)

Structural Information

Molecular Formula

SMILES

C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

InChIKey

FCKYPQBAHLOOJQ-UHFFFAOYSA-N

Compound name

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)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]+	347.14488	173.9
[M+Na]+	369.12682	173.1
[M-H]-	345.13032	172.8
[M+NH4]+	364.17142	183.5
[M+K]+	385.10076	175.1
[M+H-H2O]+	329.13486	166.8
[M+HCOO]-	391.13580	187.9
[M+CH3COO]-	405.15145	214.1
[M+Na-2H]-	367.11227	169.5
[M]+	346.13705	171.5
[M]-	346.13815	171.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.14488

173.9

[M+Na]+

369.12682

173.1

[M-H]-

345.13032

172.8

[M+NH4]+

364.17142

183.5

[M+K]+

385.10076

175.1

[M+H-H2O]+

329.13486

166.8

[M+HCOO]-

391.13580

187.9

[M+CH3COO]-

405.15145

214.1

[M+Na-2H]-

367.11227

169.5

[M]+

346.13705

171.5

[M]-

346.13815

171.5

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

482-54-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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