PubChemLite - 476482-42-5 (C17H22N8O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)SCCN2C3=C(N=C2N4CCC(CC4)C(=O)N)N(C(=O)NC3=O)C

InChI

InChI=1S/C17H22N8O3S2/c1-9-21-22-17(30-9)29-8-7-25-11-13(23(2)16(28)20-14(11)27)19-15(25)24-5-3-10(4-6-24)12(18)26/h10H,3-8H2,1-2H3,(H2,18,26)(H,20,27,28)

InChIKey

ADNDBOIZXPMPCP-UHFFFAOYSA-N

Compound name

1-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-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]+	451.13292	200.9
[M+Na]+	473.11486	212.6
[M-H]-	449.11836	203.3
[M+NH4]+	468.15946	206.0
[M+K]+	489.08880	204.3
[M+H-H2O]+	433.12290	194.4
[M+HCOO]-	495.12384	204.9
[M+CH3COO]-	509.13949	208.0
[M+Na-2H]-	471.10031	195.2
[M]+	450.12509	204.6
[M]-	450.12619	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.13292

200.9

[M+Na]+

473.11486

212.6

[M-H]-

449.11836

203.3

[M+NH4]+

468.15946

206.0

[M+K]+

489.08880

204.3

[M+H-H2O]+

433.12290

194.4

[M+HCOO]-

495.12384

204.9

[M+CH3COO]-

509.13949

208.0

[M+Na-2H]-

471.10031

195.2

[M]+

450.12509

204.6

[M]-

450.12619

204.6

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

476482-42-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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