PubChemLite - Chembl59195 (C18H17F3N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H17F3N4O4S/c19-18(20,21)10-3-1-2-9(4-10)6-30-16-12-15(22-7-23-16)25(8-24-12)17-14(28)13(27)11(5-26)29-17/h1-4,7-8,11,13-14,17,26-28H,5-6H2/t11-,13-,14-,17-/m1/s1

InChIKey

ZMHWWLNGSXCFPD-LSCFUAHRSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethyl)phenyl]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]+	443.09953	196.8
[M+Na]+	465.08147	207.5
[M-H]-	441.08497	197.5
[M+NH4]+	460.12607	203.4
[M+K]+	481.05541	201.6
[M+H-H2O]+	425.08951	187.6
[M+HCOO]-	487.09045	202.2
[M+CH3COO]-	501.10610	204.4
[M+Na-2H]-	463.06692	193.8
[M]+	442.09170	198.4
[M]-	442.09280	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09953

196.8

[M+Na]+

465.08147

207.5

[M-H]-

441.08497

197.5

[M+NH4]+

460.12607

203.4

[M+K]+

481.05541

201.6

[M+H-H2O]+

425.08951

187.6

[M+HCOO]-

487.09045

202.2

[M+CH3COO]-

501.10610

204.4

[M+Na-2H]-

463.06692

193.8

[M]+

442.09170

198.4

[M]-

442.09280

198.4

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

Chembl59195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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