PubChemLite - Chembl241195 (C17H20N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)OCC3=CC=CC=C3

InChI

InChI=1S/C17H20N2O6/c1-10-7-19(17(23)18-15(10)22)16-14(13(21)12(8-20)25-16)24-9-11-5-3-2-4-6-11/h2-7,12-14,16,20-21H,8-9H2,1H3,(H,18,22,23)/t12-,13-,14+,16-/m1/s1

InChIKey

DATBKOIZQJYNAJ-HGTKMLMNSA-N

Compound name

1-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-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]+	349.13942	178.5
[M+Na]+	371.12136	186.7
[M-H]-	347.12486	183.4
[M+NH4]+	366.16596	187.4
[M+K]+	387.09530	182.9
[M+H-H2O]+	331.12940	169.8
[M+HCOO]-	393.13034	194.3
[M+CH3COO]-	407.14599	205.1
[M+Na-2H]-	369.10681	178.0
[M]+	348.13159	179.7
[M]-	348.13269	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.13942

178.5

[M+Na]+

371.12136

186.7

[M-H]-

347.12486

183.4

[M+NH4]+

366.16596

187.4

[M+K]+

387.09530

182.9

[M+H-H2O]+

331.12940

169.8

[M+HCOO]-

393.13034

194.3

[M+CH3COO]-

407.14599

205.1

[M+Na-2H]-

369.10681

178.0

[M]+

348.13159

179.7

[M]-

348.13269

179.7

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

Chembl241195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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