PubChemLite - 4-amino-3-[[4-[[[4-[(2,4-diaminophenyl)azo]phenyl]amino]carbonyl]phenyl]azo]-5-hydroxy-6-(phenylazo)naphthalene-2,7-disulphonic acid (C35H28N10O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O

InChI

InChI=1S/C35H28N10O8S2/c36-21-8-15-27(26(37)18-21)43-40-25-13-11-22(12-14-25)39-35(47)19-6-9-24(10-7-19)42-44-32-28(54(48,49)50)16-20-17-29(55(51,52)53)33(34(46)30(20)31(32)38)45-41-23-4-2-1-3-5-23/h1-18,46H,36-38H2,(H,39,47)(H,48,49,50)(H,51,52,53)

InChIKey

CJBSTBQSKQOJNB-UHFFFAOYSA-N

Compound name

4-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-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]+	781.16058	280.2
[M+Na]+	803.14252	291.4
[M-H]-	779.14602	283.5
[M+NH4]+	798.18712	286.8
[M+K]+	819.11646	284.7
[M+H-H2O]+	763.15056	262.9
[M+HCOO]-	825.15150	287.1
[M+CH3COO]-	839.16715	289.4
[M+Na-2H]-	801.12797	313.6
[M]+	780.15275	328.3
[M]-	780.15385	328.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.16058

280.2

[M+Na]+

803.14252

291.4

[M-H]-

779.14602

283.5

[M+NH4]+

798.18712

286.8

[M+K]+

819.11646

284.7

[M+H-H2O]+

763.15056

262.9

[M+HCOO]-

825.15150

287.1

[M+CH3COO]-

839.16715

289.4

[M+Na-2H]-

801.12797

313.6

[M]+

780.15275

328.3

[M]-

780.15385

328.3

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

4-amino-3-[[4-[[[4-[(2,4-diaminophenyl)azo]phenyl]amino]carbonyl]phenyl]azo]-5-hydroxy-6-(phenylazo)naphthalene-2,7-disulphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe