PubChemLite - Einecs 263-353-1 (C27H24N6O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC5=C(C=C4)NC(=O)N5)O)OC)S(=O)(=O)NC

InChI

InChI=1S/C27H24N6O6S/c1-14-10-23(40(37,38)28-2)22(39-3)13-20(14)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-21(12-16)31-27(36)30-19/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)

InChIKey

FQVVGIYUIPHSRR-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[[5-methoxy-2-methyl-4-(methylsulfamoyl)phenyl]diazenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)naphthalene-2-carboxamide

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]+	561.15508	227.7
[M+Na]+	583.13702	235.0
[M-H]-	559.14052	236.7
[M+NH4]+	578.18162	231.4
[M+K]+	599.11096	229.7
[M+H-H2O]+	543.14506	218.0
[M+HCOO]-	605.14600	244.0
[M+CH3COO]-	619.16165	259.5
[M+Na-2H]-	581.12247	233.9
[M]+	560.14725	234.0
[M]-	560.14835	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.15508

227.7

[M+Na]+

583.13702

235.0

[M-H]-

559.14052

236.7

[M+NH4]+

578.18162

231.4

[M+K]+

599.11096

229.7

[M+H-H2O]+

543.14506

218.0

[M+HCOO]-

605.14600

244.0

[M+CH3COO]-

619.16165

259.5

[M+Na-2H]-

581.12247

233.9

[M]+

560.14725

234.0

[M]-

560.14835

234.0

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

Einecs 263-353-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe