PubChemLite - Chembl172958 (C30H22N12O3S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)NC(=O)C(SC4=NC=NC5=C4NC=N5)SC6=NC=NC7=C6NC=N7

InChI

InChI=1S/C30H22N12O3S3/c43-27(30(46-28-23-25(33-14-31-23)35-16-37-28)47-29-24-26(34-15-32-24)36-17-38-29)39-18-10-12-22(13-11-18)48(44,45)42-21-8-6-20(7-9-21)41-40-19-4-2-1-3-5-19/h1-17,30,42H,(H,39,43)(H,31,33,35,37)(H,32,34,36,38)

InChIKey

NVSNJPQWTWDYBD-UHFFFAOYSA-N

Compound name

N-[4-[(4-phenyldiazenylphenyl)sulfamoyl]phenyl]-2,2-bis(7H-purin-6-ylsulfanyl)acetamide

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]+	695.11728	219.4
[M+Na]+	717.09922	228.7
[M-H]-	693.10272	228.3
[M+NH4]+	712.14382	214.5
[M+K]+	733.07316	218.3
[M+H-H2O]+	677.10726	214.7
[M+HCOO]-	739.10820	224.9
[M+CH3COO]-	753.12385	223.8
[M+Na-2H]-	715.08467	232.8
[M]+	694.10945	224.0
[M]-	694.11055	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.11728

219.4

[M+Na]+

717.09922

228.7

[M-H]-

693.10272

228.3

[M+NH4]+

712.14382

214.5

[M+K]+

733.07316

218.3

[M+H-H2O]+

677.10726

214.7

[M+HCOO]-

739.10820

224.9

[M+CH3COO]-

753.12385

223.8

[M+Na-2H]-

715.08467

232.8

[M]+

694.10945

224.0

[M]-

694.11055

224.0

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

Chembl172958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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