PubChemLite - Nsc 45608 (C27H19N3O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H19N3O8S2/c31-26-23-4-2-1-3-22(23)25(40(36,37)38)15-24(26)30-29-19-9-5-16(6-10-19)27(32)28-20-11-7-18-14-21(39(33,34)35)12-8-17(18)13-20/h1-15,31H,(H,28,32)(H,33,34,35)(H,36,37,38)

InChIKey

YTRLKPMFDHYCRN-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[[4-[(6-sulfonaphthalen-2-yl)carbamoyl]phenyl]diazenyl]naphthalene-1-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]+	578.06862	226.0
[M+Na]+	600.05056	231.4
[M-H]-	576.05406	234.4
[M+NH4]+	595.09516	228.9
[M+K]+	616.02450	227.0
[M+H-H2O]+	560.05860	216.1
[M+HCOO]-	622.05954	236.6
[M+CH3COO]-	636.07519	254.3
[M+Na-2H]-	598.03601	237.6
[M]+	577.06079	232.0
[M]-	577.06189	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.06862

226.0

[M+Na]+

600.05056

231.4

[M-H]-

576.05406

234.4

[M+NH4]+

595.09516

228.9

[M+K]+

616.02450

227.0

[M+H-H2O]+

560.05860

216.1

[M+HCOO]-

622.05954

236.6

[M+CH3COO]-

636.07519

254.3

[M+Na-2H]-

598.03601

237.6

[M]+

577.06079

232.0

[M]-

577.06189

232.0

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

Nsc 45608

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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