PubChemLite - Chembl432688 (C18H17F3N4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)OC(F)(F)F

InChI

InChI=1S/C18H17F3N4O5S/c19-18(20,21)30-10-3-1-9(2-4-10)6-31-16-12-15(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

MMDRCAWXEQUPEZ-LSCFUAHRSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(trifluoromethoxy)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]+	459.09448	198.8
[M+Na]+	481.07642	209.1
[M-H]-	457.07992	199.5
[M+NH4]+	476.12102	204.5
[M+K]+	497.05036	203.9
[M+H-H2O]+	441.08446	189.5
[M+HCOO]-	503.08540	204.4
[M+CH3COO]-	517.10105	206.2
[M+Na-2H]-	479.06187	196.3
[M]+	458.08665	201.7
[M]-	458.08775	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.09448

198.8

[M+Na]+

481.07642

209.1

[M-H]-

457.07992

199.5

[M+NH4]+

476.12102

204.5

[M+K]+

497.05036

203.9

[M+H-H2O]+

441.08446

189.5

[M+HCOO]-

503.08540

204.4

[M+CH3COO]-

517.10105

206.2

[M+Na-2H]-

479.06187

196.3

[M]+

458.08665

201.7

[M]-

458.08775

201.7

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

Chembl432688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe