PubChemLite - Chembl61524 (C18H20N4O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C18H20N4O5S/c1-26-11-4-2-10(3-5-11)7-28-17-13-16(19-8-20-17)22(9-21-13)18-15(25)14(24)12(6-23)27-18/h2-5,8-9,12,14-15,18,23-25H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1

InChIKey

IVXWVHHHBJNBQU-SCFUHWHPSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol

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]+	405.12273	190.5
[M+Na]+	427.10467	200.6
[M-H]-	403.10817	195.0
[M+NH4]+	422.14927	198.5
[M+K]+	443.07861	196.1
[M+H-H2O]+	387.11271	183.3
[M+HCOO]-	449.11365	200.8
[M+CH3COO]-	463.12930	199.6
[M+Na-2H]-	425.09012	188.1
[M]+	404.11490	196.8
[M]-	404.11600	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.12273

190.5

[M+Na]+

427.10467

200.6

[M-H]-

403.10817

195.0

[M+NH4]+

422.14927

198.5

[M+K]+

443.07861

196.1

[M+H-H2O]+

387.11271

183.3

[M+HCOO]-

449.11365

200.8

[M+CH3COO]-

463.12930

199.6

[M+Na-2H]-

425.09012

188.1

[M]+

404.11490

196.8

[M]-

404.11600

196.8

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

Chembl61524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe