PubChemLite - 476482-44-7 (C21H24N10O3S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC(CC3)C(=O)N)CCSC4=NN=NN4C5=CC=CC=C5

InChI

InChI=1S/C21H24N10O3S/c1-28-17-15(18(33)24-20(28)34)30(19(23-17)29-9-7-13(8-10-29)16(22)32)11-12-35-21-25-26-27-31(21)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,22,32)(H,24,33,34)

InChIKey

PEKSUBRYHSZKQB-UHFFFAOYSA-N

Compound name

1-[3-methyl-2,6-dioxo-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purin-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]+	497.18263	214.7
[M+Na]+	519.16457	225.1
[M-H]-	495.16807	218.3
[M+NH4]+	514.20917	214.0
[M+K]+	535.13851	215.7
[M+H-H2O]+	479.17261	204.5
[M+HCOO]-	541.17355	220.5
[M+CH3COO]-	555.18920	220.0
[M+Na-2H]-	517.15002	210.0
[M]+	496.17480	216.6
[M]-	496.17590	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.18263

214.7

[M+Na]+

519.16457

225.1

[M-H]-

495.16807

218.3

[M+NH4]+

514.20917

214.0

[M+K]+

535.13851

215.7

[M+H-H2O]+

479.17261

204.5

[M+HCOO]-

541.17355

220.5

[M+CH3COO]-

555.18920

220.0

[M+Na-2H]-

517.15002

210.0

[M]+

496.17480

216.6

[M]-

496.17590

216.6

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

476482-44-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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