CID 6479141

Chembl3143584

Structural Information

Molecular Formula
C14H18N2O7
SMILES
C/C(=C\C(=O)OC)/C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C14H18N2O7/c1-7(3-12(19)22-2)8-5-16(14(21)15-13(8)20)11-4-9(18)10(6-17)23-11/h3,5,9-11,17-18H,4,6H2,1-2H3,(H,15,20,21)/b7-3+/t9-,10+,11+/m0/s1
InChIKey
YFZNOOMGFGYWNL-JONPOOTQSA-N
Compound name
methyl (E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1114 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11868 170.6
[M+Na]+ 349.10062 178.0
[M-H]- 325.10412 172.1
[M+NH4]+ 344.14522 180.5
[M+K]+ 365.07456 175.8
[M+H-H2O]+ 309.10866 163.5
[M+HCOO]- 371.10960 184.8
[M+CH3COO]- 385.12525 200.2
[M+Na-2H]- 347.08607 168.3
[M]+ 326.11085 171.6
[M]- 326.11195 171.6
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

No patent data available for this compound.