PubChemLite - Dtxsid6067127 (C27H24N6O9S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24N6O9S2/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40)

InChIKey

LARRMQDVFRFBIE-UHFFFAOYSA-N

Compound name

3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic 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]+	641.11188	241.8
[M+Na]+	663.09382	243.4
[M-H]-	639.09732	254.4
[M+NH4]+	658.13842	240.7
[M+K]+	679.06776	240.9
[M+H-H2O]+	623.10186	228.4
[M+HCOO]-	685.10280	259.7
[M+CH3COO]-	699.11845	276.2
[M+Na-2H]-	661.07927	252.2
[M]+	640.10405	248.5
[M]-	640.10515	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.11188

241.8

[M+Na]+

663.09382

243.4

[M-H]-

639.09732

254.4

[M+NH4]+

658.13842

240.7

[M+K]+

679.06776

240.9

[M+H-H2O]+

623.10186

228.4

[M+HCOO]-

685.10280

259.7

[M+CH3COO]-

699.11845

276.2

[M+Na-2H]-

661.07927

252.2

[M]+

640.10405

248.5

[M]-

640.10515

248.5

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

Dtxsid6067127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe