PubChemLite - 5,5'-dimethyl-bapta (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]+	505.18168	212.4
[M+Na]+	527.16362	212.6
[M-H]-	503.16712	215.5
[M+NH4]+	522.20822	215.5
[M+K]+	543.13756	214.6
[M+H-H2O]+	487.17166	202.4
[M+HCOO]-	549.17260	228.7
[M+CH3COO]-	563.18825	246.9
[M+Na-2H]-	525.14907	207.1
[M]+	504.17385	218.9
[M]-	504.17495	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.18168

212.4

[M+Na]+

527.16362

212.6

[M-H]-

503.16712

215.5

[M+NH4]+

522.20822

215.5

[M+K]+

543.13756

214.6

[M+H-H2O]+

487.17166

202.4

[M+HCOO]-

549.17260

228.7

[M+CH3COO]-

563.18825

246.9

[M+Na-2H]-

525.14907

207.1

[M]+

504.17385

218.9

[M]-

504.17495

218.9

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

5,5'-dimethyl-bapta

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe