PubChemLite - Bapta (C22H24N2O10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)

InChIKey

FTEDXVNDVHYDQW-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]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]+	477.15038	203.5
[M+Na]+	499.13232	202.8
[M-H]-	475.13582	206.2
[M+NH4]+	494.17692	207.2
[M+K]+	515.10626	204.8
[M+H-H2O]+	459.14036	193.4
[M+HCOO]-	521.14130	220.6
[M+CH3COO]-	535.15695	238.3
[M+Na-2H]-	497.11777	200.5
[M]+	476.14255	208.5
[M]-	476.14365	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15038

203.5

[M+Na]+

499.13232

202.8

[M-H]-

475.13582

206.2

[M+NH4]+

494.17692

207.2

[M+K]+

515.10626

204.8

[M+H-H2O]+

459.14036

193.4

[M+HCOO]-

521.14130

220.6

[M+CH3COO]-

535.15695

238.3

[M+Na-2H]-

497.11777

200.5

[M]+

476.14255

208.5

[M]-

476.14365

208.5

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

Bapta

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe