PubChemLite - 6598-63-6 (C34H24N6O11S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H24N6O11S2/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51)

InChIKey

VJHZFJOJOFPVJJ-UHFFFAOYSA-N

Compound name

4-[[1-hydroxy-6-[(5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-2-yl]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]+	757.10168	266.0
[M+Na]+	779.08362	277.5
[M-H]-	755.08712	269.8
[M+NH4]+	774.12822	272.4
[M+K]+	795.05756	267.2
[M+H-H2O]+	739.09166	249.3
[M+HCOO]-	801.09260	273.2
[M+CH3COO]-	815.10825	276.1
[M+Na-2H]-	777.06907	293.0
[M]+	756.09385	309.2
[M]-	756.09495	309.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.10168

266.0

[M+Na]+

779.08362

277.5

[M-H]-

755.08712

269.8

[M+NH4]+

774.12822

272.4

[M+K]+

795.05756

267.2

[M+H-H2O]+

739.09166

249.3

[M+HCOO]-

801.09260

273.2

[M+CH3COO]-

815.10825

276.1

[M+Na-2H]-

777.06907

293.0

[M]+

756.09385

309.2

[M]-

756.09495

309.2

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

6598-63-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe