CID 3007912

77181-57-8

Structural Information

Molecular Formula
C12H16N2O7
SMILES
COC(=O)CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C12H16N2O7/c1-20-10(17)2-6-4-14(12(19)13-11(6)18)9-3-7(16)8(5-15)21-9/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,18,19)/t7-,8+,9+/m0/s1
InChIKey
BQDJFYRWIWJGOZ-DJLDLDEBSA-N
Compound name
methyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

300.09576 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10304 162.6
[M+Na]+ 323.08498 170.8
[M-H]- 299.08848 164.3
[M+NH4]+ 318.12958 173.6
[M+K]+ 339.05892 169.0
[M+H-H2O]+ 283.09302 155.5
[M+HCOO]- 345.09396 178.3
[M+CH3COO]- 359.10961 194.6
[M+Na-2H]- 321.07043 162.4
[M]+ 300.09521 164.3
[M]- 300.09631 164.3
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