PubChemLite - 3'-o-benzyl-2'-deoxy-5-trifluoromethyluridine (C17H17F3N2O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)OCC3=CC=CC=C3

InChI

InChI=1S/C17H17F3N2O5/c18-17(19,20)11-7-22(16(25)21-15(11)24)14-6-12(13(8-23)27-14)26-9-10-4-2-1-3-5-10/h1-5,7,12-14,23H,6,8-9H2,(H,21,24,25)/t12-,13+,14+/m0/s1

InChIKey

REIREIWZLGFJBI-BFHYXJOUSA-N

Compound name

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

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]+	387.11623	184.5
[M+Na]+	409.09817	193.1
[M-H]-	385.10167	186.5
[M+NH4]+	404.14277	192.3
[M+K]+	425.07211	188.5
[M+H-H2O]+	369.10621	173.3
[M+HCOO]-	431.10715	196.9
[M+CH3COO]-	445.12280	211.3
[M+Na-2H]-	407.08362	184.3
[M]+	386.10840	181.8
[M]-	386.10950	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.11623

184.5

[M+Na]+

409.09817

193.1

[M-H]-

385.10167

186.5

[M+NH4]+

404.14277

192.3

[M+K]+

425.07211

188.5

[M+H-H2O]+

369.10621

173.3

[M+HCOO]-

431.10715

196.9

[M+CH3COO]-

445.12280

211.3

[M+Na-2H]-

407.08362

184.3

[M]+

386.10840

181.8

[M]-

386.10950

181.8

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

3'-o-benzyl-2'-deoxy-5-trifluoromethyluridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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