CID 5274010

(e)-5-[1-[(2r,5s)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]pent-4-enoic acid

Structural Information

Molecular Formula
C14H18N2O6
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)/C=C/CCC(=O)O
InChI
InChI=1S/C14H18N2O6/c17-8-10-5-6-11(22-10)16-7-9(13(20)15-14(16)21)3-1-2-4-12(18)19/h1,3,7,10-11,17H,2,4-6,8H2,(H,18,19)(H,15,20,21)/b3-1+/t10-,11+/m0/s1
InChIKey
XCHQASKTTAJCDA-DKKCWDCBSA-N
Compound name
(E)-5-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1165 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12378 168.6
[M+Na]+ 333.10572 175.5
[M-H]- 309.10922 169.5
[M+NH4]+ 328.15032 178.9
[M+K]+ 349.07966 171.9
[M+H-H2O]+ 293.11376 161.0
[M+HCOO]- 355.11470 183.6
[M+CH3COO]- 369.13035 196.0
[M+Na-2H]- 331.09117 167.7
[M]+ 310.11595 168.3
[M]- 310.11705 168.3
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.