CID 488489

Schembl29084573

Structural Information

Molecular Formula
C12H16N2O8
SMILES
CC1=CN(C(=O)N(C1=O)CC(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C12H16N2O8/c1-5-2-14(11-9(19)8(18)6(4-15)22-11)12(21)13(10(5)20)3-7(16)17/h2,6,8-9,11,15,18-19H,3-4H2,1H3,(H,16,17)/t6-,8-,9-,11-/m1/s1
InChIKey
NKHKMLVOWFIIIG-PNHWDRBUSA-N
Compound name
2-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

316.09067 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09795 165.2
[M+Na]+ 339.07989 174.3
[M-H]- 315.08339 166.2
[M+NH4]+ 334.12449 175.2
[M+K]+ 355.05383 172.5
[M+H-H2O]+ 299.08793 158.7
[M+HCOO]- 361.08887 179.3
[M+CH3COO]- 375.10452 198.7
[M+Na-2H]- 337.06534 163.4
[M]+ 316.09012 167.4
[M]- 316.09122 167.4
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