PubChemLite - 5,5'-difluoro-1,2-bis(2-aminophenoxy)ethane-n,n,n',n'-tetraacetic acid (C22H22F2N2O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)OCCOC2=C(C=CC(=C2)F)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C22H22F2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)

InChIKey

KOQKTVVVWVDJJY-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-fluoroanilino]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]+	513.13155	208.9
[M+Na]+	535.11349	210.0
[M-H]-	511.11699	209.5
[M+NH4]+	530.15809	211.5
[M+K]+	551.08743	211.4
[M+H-H2O]+	495.12153	197.3
[M+HCOO]-	557.12247	223.8
[M+CH3COO]-	571.13812	246.3
[M+Na-2H]-	533.09894	203.4
[M]+	512.12372	212.6
[M]-	512.12482	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.13155

208.9

[M+Na]+

535.11349

210.0

[M-H]-

511.11699

209.5

[M+NH4]+

530.15809

211.5

[M+K]+

551.08743

211.4

[M+H-H2O]+

495.12153

197.3

[M+HCOO]-

557.12247

223.8

[M+CH3COO]-

571.13812

246.3

[M+Na-2H]-

533.09894

203.4

[M]+

512.12372

212.6

[M]-

512.12482

212.6

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

5,5'-difluoro-1,2-bis(2-aminophenoxy)ethane-n,n,n',n'-tetraacetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe