PubChemLite - Bopta (C22H31N3O11)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)

InChIKey

OEIYJWYTUDFZBH-UHFFFAOYSA-N

Compound name

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic 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]+	514.20314	212.8
[M+Na]+	536.18508	225.1
[M-H]-	512.18858	224.6
[M+NH4]+	531.22968	224.5
[M+K]+	552.15902	216.1
[M+H-H2O]+	496.19312	216.1
[M+HCOO]-	558.19406	205.8
[M+CH3COO]-	572.20971	249.0
[M+Na-2H]-	534.17053	205.5
[M]+	513.19531	206.7
[M]-	513.19641	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.20314

212.8

[M+Na]+

536.18508

225.1

[M-H]-

512.18858

224.6

[M+NH4]+

531.22968

224.5

[M+K]+

552.15902

216.1

[M+H-H2O]+

496.19312

216.1

[M+HCOO]-

558.19406

205.8

[M+CH3COO]-

572.20971

249.0

[M+Na-2H]-

534.17053

205.5

[M]+

513.19531

206.7

[M]-

513.19641

206.7

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

Bopta

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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