91416-19-2 (C24H28N2O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C24H28N2O10/c1-15-3-5-17(25(11-21(27)28)12-22(29)30)19(9-15)35-7-8-36-20-10-16(2)4-6-18(20)26(13-23(31)32)14-24(33)34/h3-6,9-10H,7-8,11-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)

InChIKey

BOMWLYNXTGNSSE-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]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]+	505.181676	212.4
[M+Na]+	527.163618	212.6
[M-H]-	503.167124	215.5
[M+NH4]+	522.208223	215.5
[M+K]+	543.137558	214.6
[M+H-H2O]+	487.171660	202.4
[M+HCOO]-	549.172601	228.7
[M+CH3COO]-	563.188251	246.9
[M+Na-2H]-	525.149066	207.1
[M]+	504.17385142	218.9
[M]-	504.17494858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.181676

212.4

[M+Na]+

527.163618

212.6

[M-H]-

503.167124

215.5

[M+NH4]+

522.208223

215.5

[M+K]+

543.137558

214.6

[M+H-H2O]+

487.171660

202.4

[M+HCOO]-

549.172601

228.7

[M+CH3COO]-

563.188251

246.9

[M+Na-2H]-

525.149066

207.1

[M]+

504.17385142

218.9

[M]-

504.17494858

218.9

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

91416-19-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe