PubChemLite - 585557-81-9 (C23H23N7O2S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CCSC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C23H23N7O2S/c1-28(14-15-8-4-3-5-9-15)22-26-19-18(20(31)27-23(32)29(19)2)30(22)12-13-33-21-24-16-10-6-7-11-17(16)25-21/h3-11H,12-14H2,1-2H3,(H,24,25)(H,27,31,32)

InChIKey

YPIGDDSTJPFMGP-UHFFFAOYSA-N

Compound name

7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione

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]+	462.17068	208.6
[M+Na]+	484.15262	221.3
[M-H]-	460.15612	214.4
[M+NH4]+	479.19722	215.0
[M+K]+	500.12656	212.1
[M+H-H2O]+	444.16066	199.2
[M+HCOO]-	506.16160	221.8
[M+CH3COO]-	520.17725	217.0
[M+Na-2H]-	482.13807	208.9
[M]+	461.16285	216.4
[M]-	461.16395	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.17068

208.6

[M+Na]+

484.15262

221.3

[M-H]-

460.15612

214.4

[M+NH4]+

479.19722

215.0

[M+K]+

500.12656

212.1

[M+H-H2O]+

444.16066

199.2

[M+HCOO]-

506.16160

221.8

[M+CH3COO]-

520.17725

217.0

[M+Na-2H]-

482.13807

208.9

[M]+

461.16285

216.4

[M]-

461.16395

216.4

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

585557-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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