CID 516465

1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-(4-nitro-benzyl)-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C16H17N3O7
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CC3=CC=C(C=C3)[N+](=O)[O-])CO)O
InChI
InChI=1S/C16H17N3O7/c20-8-13-12(21)6-14(26-13)18-7-10(15(22)17-16(18)23)5-9-1-3-11(4-2-9)19(24)25/h1-4,7,12-14,20-21H,5-6,8H2,(H,17,22,23)/t12-,13+,14+/m0/s1
InChIKey
CLHDVEKVVSPYCW-BFHYXJOUSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.10666 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11394 179.3
[M+Na]+ 386.09588 185.4
[M-H]- 362.09938 184.3
[M+NH4]+ 381.14048 186.2
[M+K]+ 402.06982 177.5
[M+H-H2O]+ 346.10392 174.8
[M+HCOO]- 408.10486 196.0
[M+CH3COO]- 422.12051 201.0
[M+Na-2H]- 384.08133 182.2
[M]+ 363.10611 176.9
[M]- 363.10721 176.9
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.