PubChemLite - Chembl1791093 (C15H21N5O4S)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2C=CN=C3N)CSCCC(C(=O)O)N

InChI

InChI=1S/C15H21N5O4S/c16-9(15(22)23)2-4-25-6-8-5-11(21)14(24-8)20-7-19-12-10(20)1-3-18-13(12)17/h1,3,7-9,11,14,21H,2,4-6,16H2,(H2,17,18)(H,22,23)/t8-,9?,11+,14+/m0/s1

InChIKey

QJGGZPIWCXHXGB-RFZOPZCYSA-N

Compound name

2-amino-4-[[(2S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-4-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

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]+	368.13872	181.7
[M+Na]+	390.12066	188.3
[M-H]-	366.12416	183.7
[M+NH4]+	385.16526	191.7
[M+K]+	406.09460	185.0
[M+H-H2O]+	350.12870	174.7
[M+HCOO]-	412.12964	192.9
[M+CH3COO]-	426.14529	214.0
[M+Na-2H]-	388.10611	178.6
[M]+	367.13089	183.5
[M]-	367.13199	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.13872

181.7

[M+Na]+

390.12066

188.3

[M-H]-

366.12416

183.7

[M+NH4]+

385.16526

191.7

[M+K]+

406.09460

185.0

[M+H-H2O]+

350.12870

174.7

[M+HCOO]-

412.12964

192.9

[M+CH3COO]-

426.14529

214.0

[M+Na-2H]-

388.10611

178.6

[M]+

367.13089

183.5

[M]-

367.13199

183.5

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

Chembl1791093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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