PubChemLite - 476482-82-3 (C22H26N10O3S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC(CC3)C(=O)N)CCSC4=NN=NN4C5=CC=CC=C5

InChI

InChI=1S/C22H26N10O3S/c1-28-18-16(19(34)29(2)22(28)35)31(20(24-18)30-10-8-14(9-11-30)17(23)33)12-13-36-21-25-26-27-32(21)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H2,23,33)

InChIKey

CZRLCIDKUPDXAW-UHFFFAOYSA-N

Compound name

1-[1,3-dimethyl-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]+	511.19828	221.3
[M+Na]+	533.18022	232.4
[M-H]-	509.18372	226.2
[M+NH4]+	528.22482	220.8
[M+K]+	549.15416	223.3
[M+H-H2O]+	493.18826	210.7
[M+HCOO]-	555.18920	227.9
[M+CH3COO]-	569.20485	226.9
[M+Na-2H]-	531.16567	215.4
[M]+	510.19045	225.3
[M]-	510.19155	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19828

221.3

[M+Na]+

533.18022

232.4

[M-H]-

509.18372

226.2

[M+NH4]+

528.22482

220.8

[M+K]+

549.15416

223.3

[M+H-H2O]+

493.18826

210.7

[M+HCOO]-

555.18920

227.9

[M+CH3COO]-

569.20485

226.9

[M+Na-2H]-

531.16567

215.4

[M]+

510.19045

225.3

[M]-

510.19155

225.3

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

476482-82-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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