PubChemLite - Chembl2113389 (C16H22N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=C3C(=NC=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C16H22N4O4/c21-7-11-13(22)14(23)16(24-11)20-8-18-12-10(5-6-17-15(12)20)19-9-3-1-2-4-9/h5-6,8-9,11,13-14,16,21-23H,1-4,7H2,(H,17,19)/t11-,13-,14-,16-/m1/s1

InChIKey

YBZHWDBTBCHQTH-XKVFNRALSA-N

Compound name

(2R,3R,4S,5R)-2-[7-(cyclopentylamino)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]+	335.17138	172.9
[M+Na]+	357.15332	179.3
[M-H]-	333.15682	178.0
[M+NH4]+	352.19792	185.3
[M+K]+	373.12726	176.1
[M+H-H2O]+	317.16136	165.7
[M+HCOO]-	379.16230	188.3
[M+CH3COO]-	393.17795	182.5
[M+Na-2H]-	355.13877	170.7
[M]+	334.16355	171.3
[M]-	334.16465	171.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.17138

172.9

[M+Na]+

357.15332

179.3

[M-H]-

333.15682

178.0

[M+NH4]+

352.19792

185.3

[M+K]+

373.12726

176.1

[M+H-H2O]+

317.16136

165.7

[M+HCOO]-

379.16230

188.3

[M+CH3COO]-

393.17795

182.5

[M+Na-2H]-

355.13877

170.7

[M]+

334.16355

171.3

[M]-

334.16465

171.3

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

Chembl2113389

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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