CID 135446261

Methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5,6-dihydroxypyrimidine-4-carboxylate

Structural Information

Molecular Formula
C17H19N3O6
SMILES
CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)OC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H19N3O6/c1-17(2,20-16(24)26-9-10-7-5-4-6-8-10)15-18-11(14(23)25-3)12(21)13(22)19-15/h4-8,21H,9H2,1-3H3,(H,20,24)(H,18,19,22)
InChIKey
NIVUTAZNLHLBAN-UHFFFAOYSA-N
Compound name
methyl 5-hydroxy-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1H-pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

361.12738 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13466 182.0
[M+Na]+ 384.11660 188.1
[M-H]- 360.12010 184.0
[M+NH4]+ 379.16120 190.0
[M+K]+ 400.09054 185.4
[M+H-H2O]+ 344.12464 173.0
[M+HCOO]- 406.12558 198.8
[M+CH3COO]- 420.14123 211.1
[M+Na-2H]- 382.10205 185.2
[M]+ 361.12683 184.3
[M]- 361.12793 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe