PubChemLite - Nsc45609 (C27H19N3O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC5=CC(=CC(=C5C=C4)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H19N3O9S2/c31-23-14-20(40(34,35)36)12-16-11-19(7-8-21(16)23)29-30-25-24(41(37,38)39)13-17-10-18(6-9-22(17)26(25)32)28-27(33)15-4-2-1-3-5-15/h1-14,31-32H,(H,28,33)(H,34,35,36)(H,37,38,39)

InChIKey

PMEOFEZYPUQMMU-UHFFFAOYSA-N

Compound name

7-benzamido-4-hydroxy-3-[(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-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]+	594.06358	227.3
[M+Na]+	616.04552	232.2
[M-H]-	592.04902	234.5
[M+NH4]+	611.09012	228.9
[M+K]+	632.01946	228.4
[M+H-H2O]+	576.05356	217.6
[M+HCOO]-	638.05450	236.4
[M+CH3COO]-	652.07015	256.5
[M+Na-2H]-	614.03097	238.9
[M]+	593.05575	233.4
[M]-	593.05685	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.06358

227.3

[M+Na]+

616.04552

232.2

[M-H]-

592.04902

234.5

[M+NH4]+

611.09012

228.9

[M+K]+

632.01946

228.4

[M+H-H2O]+

576.05356

217.6

[M+HCOO]-

638.05450

236.4

[M+CH3COO]-

652.07015

256.5

[M+Na-2H]-

614.03097

238.9

[M]+

593.05575

233.4

[M]-

593.05685

233.4

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

Nsc45609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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