PubChemLite - Einecs 250-800-0 (C29H25N5O5)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C1=CC=CC=C1N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC5=C(C=C4)NC(=O)N5)O

InChI

InChI=1S/C29H25N5O5/c1-2-3-14-39-28(37)20-10-6-7-11-22(20)33-34-25-19-9-5-4-8-17(19)15-21(26(25)35)27(36)30-18-12-13-23-24(16-18)32-29(38)31-23/h4-13,15-16,35H,2-3,14H2,1H3,(H,30,36)(H2,31,32,38)

InChIKey

OFVRAFISISJRPV-UHFFFAOYSA-N

Compound name

butyl 2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]naphthalen-1-yl]diazenyl]benzoate

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]+	524.19283	221.2
[M+Na]+	546.17477	226.7
[M-H]-	522.17827	229.6
[M+NH4]+	541.21937	225.6
[M+K]+	562.14871	220.7
[M+H-H2O]+	506.18281	209.4
[M+HCOO]-	568.18375	241.1
[M+CH3COO]-	582.19940	227.8
[M+Na-2H]-	544.16022	224.4
[M]+	523.18500	224.5
[M]-	523.18610	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.19283

221.2

[M+Na]+

546.17477

226.7

[M-H]-

522.17827

229.6

[M+NH4]+

541.21937

225.6

[M+K]+

562.14871

220.7

[M+H-H2O]+

506.18281

209.4

[M+HCOO]-

568.18375

241.1

[M+CH3COO]-

582.19940

227.8

[M+Na-2H]-

544.16022

224.4

[M]+

523.18500

224.5

[M]-

523.18610

224.5

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

Einecs 250-800-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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