PubChemLite - 133070-83-4 (C18H17N3O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC(=NO3)C4=CC=CC=C4)CO)O

InChI

InChI=1S/C18H17N3O6/c22-9-15-13(23)7-16(26-15)21-8-11(17(24)19-18(21)25)14-6-12(20-27-14)10-4-2-1-3-5-10/h1-6,8,13,15-16,22-23H,7,9H2,(H,19,24,25)/t13-,15+,16+/m0/s1

InChIKey

OMVJZCCMNRCBRW-NUEKZKHPSA-N

Compound name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-phenyl-1,2-oxazol-5-yl)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]+	372.11900	182.1
[M+Na]+	394.10094	190.9
[M-H]-	370.10444	190.4
[M+NH4]+	389.14554	188.7
[M+K]+	410.07488	187.5
[M+H-H2O]+	354.10898	173.5
[M+HCOO]-	416.10992	197.4
[M+CH3COO]-	430.12557	192.0
[M+Na-2H]-	392.08639	180.5
[M]+	371.11117	183.1
[M]-	371.11227	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.11900

182.1

[M+Na]+

394.10094

190.9

[M-H]-

370.10444

190.4

[M+NH4]+

389.14554

188.7

[M+K]+

410.07488

187.5

[M+H-H2O]+

354.10898

173.5

[M+HCOO]-

416.10992

197.4

[M+CH3COO]-

430.12557

192.0

[M+Na-2H]-

392.08639

180.5

[M]+

371.11117

183.1

[M]-

371.11227

183.1

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

133070-83-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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