PubChemLite - Chembl3143816 (C17H20N4O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)C2=C3C(=NN2)C(=NC=N3)SC)OC(=O)C)OC(=O)C

InChI

InChI=1S/C17H20N4O7S/c1-7(22)25-5-10-14(26-8(2)23)16(27-9(3)24)15(28-10)12-11-13(21-20-12)17(29-4)19-6-18-11/h6,10,14-16H,5H2,1-4H3,(H,20,21)/t10-,14-,15+,16-/m1/s1

InChIKey

MTJDYYDXBVRKLX-HGGPSHQYSA-N

Compound name

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(7-methylsulfanyl-2H-pyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

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]+	425.11254	195.4
[M+Na]+	447.09448	203.7
[M-H]-	423.09798	198.9
[M+NH4]+	442.13908	203.5
[M+K]+	463.06842	202.8
[M+H-H2O]+	407.10252	188.8
[M+HCOO]-	469.10346	205.3
[M+CH3COO]-	483.11911	220.7
[M+Na-2H]-	445.07993	190.6
[M]+	424.10471	205.6
[M]-	424.10581	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.11254

195.4

[M+Na]+

447.09448

203.7

[M-H]-

423.09798

198.9

[M+NH4]+

442.13908

203.5

[M+K]+

463.06842

202.8

[M+H-H2O]+

407.10252

188.8

[M+HCOO]-

469.10346

205.3

[M+CH3COO]-

483.11911

220.7

[M+Na-2H]-

445.07993

190.6

[M]+

424.10471

205.6

[M]-

424.10581

205.6

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

Chembl3143816

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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