PubChemLite - 476482-20-9 (C22H25N7O3S2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC(CC3)C(=O)N)CCSC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C22H25N7O3S2/c1-26-18-16(19(31)27(2)22(26)32)29(20(25-18)28-9-7-13(8-10-28)17(23)30)11-12-33-21-24-14-5-3-4-6-15(14)34-21/h3-6,13H,7-12H2,1-2H3,(H2,23,30)

InChIKey

JFHAOORXBRTLLP-UHFFFAOYSA-N

Compound name

1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

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]+	500.15331	215.0
[M+Na]+	522.13525	227.6
[M-H]-	498.13875	220.7
[M+NH4]+	517.17985	221.1
[M+K]+	538.10919	219.2
[M+H-H2O]+	482.14329	208.2
[M+HCOO]-	544.14423	221.0
[M+CH3COO]-	558.15988	222.5
[M+Na-2H]-	520.12070	210.9
[M]+	499.14548	222.2
[M]-	499.14658	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.15331

215.0

[M+Na]+

522.13525

227.6

[M-H]-

498.13875

220.7

[M+NH4]+

517.17985

221.1

[M+K]+

538.10919

219.2

[M+H-H2O]+

482.14329

208.2

[M+HCOO]-

544.14423

221.0

[M+CH3COO]-

558.15988

222.5

[M+Na-2H]-

520.12070

210.9

[M]+

499.14548

222.2

[M]-

499.14658

222.2

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

476482-20-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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