PubChemLite - 476482-51-6 (C22H26N8O3S)

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=C5N4

InChI

InChI=1S/C22H26N8O3S/c1-27-18-16(19(32)28(2)22(27)33)30(21(26-18)29-9-7-13(8-10-29)17(23)31)11-12-34-20-24-14-5-3-4-6-15(14)25-20/h3-6,13H,7-12H2,1-2H3,(H2,23,31)(H,24,25)

InChIKey

JHGSMJRFHAIRPI-UHFFFAOYSA-N

Compound name

1-[7-[2-(1H-benzimidazol-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]+	483.19212	215.8
[M+Na]+	505.17406	227.4
[M-H]-	481.17756	219.6
[M+NH4]+	500.21866	219.8
[M+K]+	521.14800	218.6
[M+H-H2O]+	465.18210	206.8
[M+HCOO]-	527.18304	223.5
[M+CH3COO]-	541.19869	222.4
[M+Na-2H]-	503.15951	211.5
[M]+	482.18429	220.4
[M]-	482.18539	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.19212

215.8

[M+Na]+

505.17406

227.4

[M-H]-

481.17756

219.6

[M+NH4]+

500.21866

219.8

[M+K]+

521.14800

218.6

[M+H-H2O]+

465.18210

206.8

[M+HCOO]-

527.18304

223.5

[M+CH3COO]-

541.19869

222.4

[M+Na-2H]-

503.15951

211.5

[M]+

482.18429

220.4

[M]-

482.18539

220.4

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

476482-51-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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