PubChemLite - Chembl3143825 (C17H20N4O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C=N2)C(=NC=N3)SC)OC(=O)C)OC(=O)C

InChI

InChI=1S/C17H20N4O7S/c1-8(22)25-6-12-13(26-9(2)23)14(27-10(3)24)17(28-12)21-15-11(5-20-21)16(29-4)19-7-18-15/h5,7,12-14,17H,6H2,1-4H3/t12-,13-,14-,17-/m1/s1

InChIKey

DVJOJOOPGQSVDP-VMUDFCTBSA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-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	195.2
[M+Na]+	447.09448	204.0
[M-H]-	423.09798	200.1
[M+NH4]+	442.13908	204.1
[M+K]+	463.06842	203.8
[M+H-H2O]+	407.10252	188.4
[M+HCOO]-	469.10346	206.6
[M+CH3COO]-	483.11911	222.8
[M+Na-2H]-	445.07993	190.8
[M]+	424.10471	207.1
[M]-	424.10581	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.11254

195.2

[M+Na]+

447.09448

204.0

[M-H]-

423.09798

200.1

[M+NH4]+

442.13908

204.1

[M+K]+

463.06842

203.8

[M+H-H2O]+

407.10252

188.4

[M+HCOO]-

469.10346

206.6

[M+CH3COO]-

483.11911

222.8

[M+Na-2H]-

445.07993

190.8

[M]+

424.10471

207.1

[M]-

424.10581

207.1

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

Chembl3143825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe