CID 6479134

86163-17-9

Structural Information

Molecular Formula
C13H16N2O7
SMILES
COC(=O)/C=C/C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C13H16N2O7/c1-21-11(18)3-2-7-5-15(13(20)14-12(7)19)10-4-8(17)9(6-16)22-10/h2-3,5,8-10,16-17H,4,6H2,1H3,(H,14,19,20)/b3-2+/t8-,9+,10+/m0/s1
InChIKey
RKTRMSPWWLPPAY-YJCWOPNRSA-N
Compound name
methyl (E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

312.09576 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10304 166.4
[M+Na]+ 335.08498 174.5
[M-H]- 311.08848 167.9
[M+NH4]+ 330.12958 176.8
[M+K]+ 351.05892 171.8
[M+H-H2O]+ 295.09302 159.1
[M+HCOO]- 357.09396 181.9
[M+CH3COO]- 371.10961 196.2
[M+Na-2H]- 333.07043 165.6
[M]+ 312.09521 167.6
[M]- 312.09631 167.6
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

patents stripe