PubChemLite - Chembl3144077 (C16H23N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OCN1C2=C(C(=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2N

InChI

InChI=1S/C16H23N5O6/c1-16(2,3)15(25)26-6-21-10-8(18-5-19-14(10)17)9(20-21)13-12(24)11(23)7(4-22)27-13/h5,7,11-13,22-24H,4,6H2,1-3H3,(H2,17,18,19)/t7-,11-,12-,13+/m1/s1

InChIKey

FVKGCRTUZKVURR-YAUNCSCZSA-N

Compound name

[7-amino-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[4,3-d]pyrimidin-1-yl]methyl 2,2-dimethylpropanoate

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]+	382.17211	190.1
[M+Na]+	404.15405	198.0
[M-H]-	380.15755	190.9
[M+NH4]+	399.19865	197.8
[M+K]+	420.12799	196.0
[M+H-H2O]+	364.16209	183.0
[M+HCOO]-	426.16303	201.8
[M+CH3COO]-	440.17868	215.1
[M+Na-2H]-	402.13950	189.0
[M]+	381.16428	193.3
[M]-	381.16538	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.17211

190.1

[M+Na]+

404.15405

198.0

[M-H]-

380.15755

190.9

[M+NH4]+

399.19865

197.8

[M+K]+

420.12799

196.0

[M+H-H2O]+

364.16209

183.0

[M+HCOO]-

426.16303

201.8

[M+CH3COO]-

440.17868

215.1

[M+Na-2H]-

402.13950

189.0

[M]+

381.16428

193.3

[M]-

381.16538

193.3

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

Chembl3144077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe