PubChemLite - 476482-76-5 (C21H23N7O4S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC(CC3)C(=O)N)CCSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C21H23N7O4S/c1-26-17-15(18(30)25-20(26)31)28(19(24-17)27-8-6-12(7-9-27)16(22)29)10-11-33-21-23-13-4-2-3-5-14(13)32-21/h2-5,12H,6-11H2,1H3,(H2,22,29)(H,25,30,31)

InChIKey

FROGONQJGKJKLH-UHFFFAOYSA-N

Compound name

1-[7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-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]+	470.16051	209.5
[M+Na]+	492.14245	220.8
[M-H]-	468.14595	214.8
[M+NH4]+	487.18705	213.7
[M+K]+	508.11639	214.1
[M+H-H2O]+	452.15049	200.9
[M+HCOO]-	514.15143	218.2
[M+CH3COO]-	528.16708	217.0
[M+Na-2H]-	490.12790	206.5
[M]+	469.15268	214.8
[M]-	469.15378	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.16051

209.5

[M+Na]+

492.14245

220.8

[M-H]-

468.14595

214.8

[M+NH4]+

487.18705

213.7

[M+K]+

508.11639

214.1

[M+H-H2O]+

452.15049

200.9

[M+HCOO]-

514.15143

218.2

[M+CH3COO]-

528.16708

217.0

[M+Na-2H]-

490.12790

206.5

[M]+

469.15268

214.8

[M]-

469.15378

214.8

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

476482-76-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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