PubChemLite - Dtxsid0068492 (C27H22N6O8S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)NC(=O)NC3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O

InChI

InChI=1S/C27H22N6O8S/c1-41-25-15-20(33-31-18-3-2-4-21(13-18)42(38,39)40)9-11-23(25)29-27(37)28-16-5-7-17(8-6-16)30-32-19-10-12-24(34)22(14-19)26(35)36/h2-15,34H,1H3,(H,35,36)(H2,28,29,37)(H,38,39,40)

InChIKey

QLPXEVTZQMICLN-UHFFFAOYSA-N

Compound name

2-hydroxy-5-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]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]+	591.12928	231.3
[M+Na]+	613.11122	233.3
[M-H]-	589.11472	244.4
[M+NH4]+	608.15582	231.7
[M+K]+	629.08516	232.0
[M+H-H2O]+	573.11926	218.0
[M+HCOO]-	635.12020	253.8
[M+CH3COO]-	649.13585	270.7
[M+Na-2H]-	611.09667	237.8
[M]+	590.12145	235.8
[M]-	590.12255	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.12928

231.3

[M+Na]+

613.11122

233.3

[M-H]-

589.11472

244.4

[M+NH4]+

608.15582

231.7

[M+K]+

629.08516

232.0

[M+H-H2O]+

573.11926

218.0

[M+HCOO]-

635.12020

253.8

[M+CH3COO]-

649.13585

270.7

[M+Na-2H]-

611.09667

237.8

[M]+

590.12145

235.8

[M]-

590.12255

235.8

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

Dtxsid0068492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe