PubChemLite - Chembl293957 (C19H20N4O6S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=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/C19H20N4O6S/c1-28-19(27)11-4-2-10(3-5-11)7-30-17-13-16(20-8-21-17)23(9-22-13)18-15(26)14(25)12(6-24)29-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1

InChIKey

HTRZLSASZPOFDU-SCFUHWHPSA-N

Compound name

methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate

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]+	433.11763	197.0
[M+Na]+	455.09957	206.0
[M-H]-	431.10307	201.5
[M+NH4]+	450.14417	203.6
[M+K]+	471.07351	202.2
[M+H-H2O]+	415.10761	189.8
[M+HCOO]-	477.10855	206.2
[M+CH3COO]-	491.12420	205.4
[M+Na-2H]-	453.08502	193.6
[M]+	432.10980	203.7
[M]-	432.11090	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11763

197.0

[M+Na]+

455.09957

206.0

[M-H]-

431.10307

201.5

[M+NH4]+

450.14417

203.6

[M+K]+

471.07351

202.2

[M+H-H2O]+

415.10761

189.8

[M+HCOO]-

477.10855

206.2

[M+CH3COO]-

491.12420

205.4

[M+Na-2H]-

453.08502

193.6

[M]+

432.10980

203.7

[M]-

432.11090

203.7

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

Chembl293957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe