PubChemLite - Chembl1791077 (C16H23N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H23N5O5/c1-16(2,3)15(24)25-7-21-12-10(18-6-19-14(12)17)11(20-21)13-9(23)4-8(5-22)26-13/h6,8-9,13,22-23H,4-5,7H2,1-3H3,(H2,17,18,19)/t8-,9+,13+/m0/s1

InChIKey

GQMUOHQRXVEVLD-IGJMFERPSA-N

Compound name

[7-amino-3-[(2S,3R,5S)-3-hydroxy-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]+	366.17720	186.9
[M+Na]+	388.15914	194.8
[M-H]-	364.16264	188.6
[M+NH4]+	383.20374	195.9
[M+K]+	404.13308	192.8
[M+H-H2O]+	348.16718	179.3
[M+HCOO]-	410.16812	200.1
[M+CH3COO]-	424.18377	213.3
[M+Na-2H]-	386.14459	186.5
[M]+	365.16937	190.1
[M]-	365.17047	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.17720

186.9

[M+Na]+

388.15914

194.8

[M-H]-

364.16264

188.6

[M+NH4]+

383.20374

195.9

[M+K]+

404.13308

192.8

[M+H-H2O]+

348.16718

179.3

[M+HCOO]-

410.16812

200.1

[M+CH3COO]-

424.18377

213.3

[M+Na-2H]-

386.14459

186.5

[M]+

365.16937

190.1

[M]-

365.17047

190.1

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

Chembl1791077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe