PubChemLite - 1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3-methyl-6-(3-methyl-butyl)-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one (C16H24N4O5)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1N=CN(C2=O)CCC(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C16H24N4O5/c1-8(2)4-5-19-7-17-11-9(3)18-20(12(11)15(19)24)16-14(23)13(22)10(6-21)25-16/h7-8,10,13-14,16,21-23H,4-6H2,1-3H3/t10-,13-,14-,16-/m1/s1

InChIKey

FGKFFRTUTVNHCN-DSPGLSBSSA-N

Compound name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,3-d]pyrimidin-7-one

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]+	353.18196	183.9
[M+Na]+	375.16390	193.7
[M-H]-	351.16740	185.0
[M+NH4]+	370.20850	193.7
[M+K]+	391.13784	190.3
[M+H-H2O]+	335.17194	176.5
[M+HCOO]-	397.17288	196.6
[M+CH3COO]-	411.18853	209.8
[M+Na-2H]-	373.14935	180.4
[M]+	352.17413	188.4
[M]-	352.17523	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18196

183.9

[M+Na]+

375.16390

193.7

[M-H]-

351.16740

185.0

[M+NH4]+

370.20850

193.7

[M+K]+

391.13784

190.3

[M+H-H2O]+

335.17194

176.5

[M+HCOO]-

397.17288

196.6

[M+CH3COO]-

411.18853

209.8

[M+Na-2H]-

373.14935

180.4

[M]+

352.17413

188.4

[M]-

352.17523

188.4

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

1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3-methyl-6-(3-methyl-butyl)-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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