PubChemLite - 4-hydroxy-7-({n-[5-hydroxy-6-(phenyldiazenyl)-7-sulfo(2-naphthyl)]carbamoyl}carbonylamino)-3-(phenyldiazenyl)naphthalene-2-sulfonic acid (C34H24N6O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C34H24N6O10S2/c41-31-25-13-11-23(15-19(25)17-27(51(45,46)47)29(31)39-37-21-7-3-1-4-8-21)35-33(43)34(44)36-24-12-14-26-20(16-24)18-28(52(48,49)50)30(32(26)42)40-38-22-9-5-2-6-10-22/h1-18,41-42H,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50)

InChIKey

OZBSNHRQGUUCGQ-UHFFFAOYSA-N

Compound name

4-hydroxy-7-[[2-[(5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)amino]-2-oxoacetyl]amino]-3-phenyldiazenylnaphthalene-2-sulfonic 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]+	741.10683	263.4
[M+Na]+	763.08877	275.1
[M-H]-	739.09227	267.2
[M+NH4]+	758.13337	269.9
[M+K]+	779.06271	264.6
[M+H-H2O]+	723.09681	246.4
[M+HCOO]-	785.09775	270.8
[M+CH3COO]-	799.11340	273.7
[M+Na-2H]-	761.07422	290.1
[M]+	740.09900	307.5
[M]-	740.10010	307.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.10683

263.4

[M+Na]+

763.08877

275.1

[M-H]-

739.09227

267.2

[M+NH4]+

758.13337

269.9

[M+K]+

779.06271

264.6

[M+H-H2O]+

723.09681

246.4

[M+HCOO]-

785.09775

270.8

[M+CH3COO]-

799.11340

273.7

[M+Na-2H]-

761.07422

290.1

[M]+

740.09900

307.5

[M]-

740.10010

307.5

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

4-hydroxy-7-({n-[5-hydroxy-6-(phenyldiazenyl)-7-sulfo(2-naphthyl)]carbamoyl}carbonylamino)-3-(phenyldiazenyl)naphthalene-2-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe