CID 5271258

133040-30-9

Structural Information

Molecular Formula
C18H16ClN3O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC(=NO3)C4=CC=C(C=C4)Cl)CO)O
InChI
InChI=1S/C18H16ClN3O6/c19-10-3-1-9(2-4-10)12-5-14(28-21-12)11-7-22(18(26)20-17(11)25)16-6-13(24)15(8-23)27-16/h1-5,7,13,15-16,23-24H,6,8H2,(H,20,25,26)/t13-,15+,16+/m0/s1
InChIKey
RDWMBXVEAYEJBQ-NUEKZKHPSA-N
Compound name
5-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.07275 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08003 190.3
[M+Na]+ 428.06197 200.5
[M-H]- 404.06547 198.7
[M+NH4]+ 423.10657 196.7
[M+K]+ 444.03591 196.0
[M+H-H2O]+ 388.07001 181.9
[M+HCOO]- 450.07095 200.8
[M+CH3COO]- 464.08660 199.9
[M+Na-2H]- 426.04742 187.3
[M]+ 405.07220 193.8
[M]- 405.07330 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.