PubChemLite - Chembl2113477 (C15H19ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CC(C1)NC2=CC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

InChI

InChI=1S/C15H19ClN4O4/c16-10-4-8(18-7-2-1-3-7)11-14(19-10)20(6-17-11)15-13(23)12(22)9(5-21)24-15/h4,6-7,9,12-13,15,21-23H,1-3,5H2,(H,18,19)/t9-,12-,13-,15-/m1/s1

InChIKey

BYUOLLLTVKGIIB-QGMIFYJMSA-N

Compound name

(2R,3R,4S,5R)-2-[5-chloro-7-(cyclobutylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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]+	355.11678	172.9
[M+Na]+	377.09872	179.7
[M-H]-	353.10222	177.1
[M+NH4]+	372.14332	177.6
[M+K]+	393.07266	178.3
[M+H-H2O]+	337.10676	160.3
[M+HCOO]-	399.10770	182.7
[M+CH3COO]-	413.12335	181.8
[M+Na-2H]-	375.08417	171.8
[M]+	354.10895	182.9
[M]-	354.11005	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.11678

172.9

[M+Na]+

377.09872

179.7

[M-H]-

353.10222

177.1

[M+NH4]+

372.14332

177.6

[M+K]+

393.07266

178.3

[M+H-H2O]+

337.10676

160.3

[M+HCOO]-

399.10770

182.7

[M+CH3COO]-

413.12335

181.8

[M+Na-2H]-

375.08417

171.8

[M]+

354.10895

182.9

[M]-

354.11005

182.9

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

Chembl2113477

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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