PubChemLite - Nsc47758 (C34H29N13O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O

InChI

InChI=1S/C34H29N13O7S2/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38/h1-16,48H,35-39H2,(H,49,50,51)(H,52,53,54)

InChIKey

YILRCDLYJGTFTH-UHFFFAOYSA-N

Compound name

4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic 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]+	796.18268	284.9
[M+Na]+	818.16462	295.4
[M-H]-	794.16812	287.4
[M+NH4]+	813.20922	291.4
[M+K]+	834.13856	291.9
[M+H-H2O]+	778.17266	268.7
[M+HCOO]-	840.17360	291.4
[M+CH3COO]-	854.18925	293.4
[M+Na-2H]-	816.15007	322.2
[M]+	795.17485	333.3
[M]-	795.17595	333.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.18268

284.9

[M+Na]+

818.16462

295.4

[M-H]-

794.16812

287.4

[M+NH4]+

813.20922

291.4

[M+K]+

834.13856

291.9

[M+H-H2O]+

778.17266

268.7

[M+HCOO]-

840.17360

291.4

[M+CH3COO]-

854.18925

293.4

[M+Na-2H]-

816.15007

322.2

[M]+

795.17485

333.3

[M]-

795.17595

333.3

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

Nsc47758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe