PubChemLite - 328265-32-3 (C28H20N2O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4C(=O)O

InChI

InChI=1S/C28H20N2O7/c31-25(29-23-7-3-1-5-21(23)27(33)34)17-9-13-19(14-10-17)37-20-15-11-18(12-16-20)26(32)30-24-8-4-2-6-22(24)28(35)36/h1-16H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

InChIKey

UIRNMCRFFYWCBB-UHFFFAOYSA-N

Compound name

2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic 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]+	497.13432	216.8
[M+Na]+	519.11626	228.6
[M+NH4]+	514.16086	219.9
[M+K]+	535.09020	223.7
[M-H]-	495.11976	222.7
[M+Na-2H]-	517.10171	225.4
[M]+	496.12649	219.7
[M]-	496.12759	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13432

216.8

[M+Na]+

519.11626

228.6

[M+NH4]+

514.16086

219.9

[M+K]+

535.09020

223.7

[M-H]-

495.11976

222.7

[M+Na-2H]-

517.10171

225.4

[M]+

496.12649

219.7

[M]-

496.12759

219.7

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

328265-32-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe