PubChemLite - V8pck7uon0 (C29H20N4O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=C(C=C(C=C2)CC3=CC(=C(C=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)O)C(=O)O

InChI

InChI=1S/C29H20N4O10/c34-26(18-3-1-5-20(14-18)32(40)41)30-24-9-7-16(12-22(24)28(36)37)11-17-8-10-25(23(13-17)29(38)39)31-27(35)19-4-2-6-21(15-19)33(42)43/h1-10,12-15H,11H2,(H,30,34)(H,31,35)(H,36,37)(H,38,39)

InChIKey

HVFKDKMTOCUTNO-UHFFFAOYSA-N

Compound name

5-[[3-carboxy-4-[(3-nitrobenzoyl)amino]phenyl]methyl]-2-[(3-nitrobenzoyl)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]+	585.12518	227.8
[M+Na]+	607.10712	224.2
[M-H]-	583.11062	236.2
[M+NH4]+	602.15172	224.2
[M+K]+	623.08106	214.8
[M+H-H2O]+	567.11516	223.1
[M+HCOO]-	629.11610	245.6
[M+CH3COO]-	643.13175	244.1
[M+Na-2H]-	605.09257	230.6
[M]+	584.11735	222.8
[M]-	584.11845	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.12518

227.8

[M+Na]+

607.10712

224.2

[M-H]-

583.11062

236.2

[M+NH4]+

602.15172

224.2

[M+K]+

623.08106

214.8

[M+H-H2O]+

567.11516

223.1

[M+HCOO]-

629.11610

245.6

[M+CH3COO]-

643.13175

244.1

[M+Na-2H]-

605.09257

230.6

[M]+

584.11735

222.8

[M]-

584.11845

222.8

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

V8pck7uon0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe