CID 490417

Chembl2367980

Structural Information

Molecular Formula
C11H14N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C([C@@H]([C@@H]2O)O)CO
InChI
InChI=1S/C11H14N2O5/c1-5-3-13(11(18)12-10(5)17)7-2-6(4-14)8(15)9(7)16/h2-3,7-9,14-16H,4H2,1H3,(H,12,17,18)/t7-,8-,9+/m0/s1
InChIKey
ZKQQLROLWCFJDR-XHNCKOQMSA-N
Compound name
1-[(1S,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

254.09027 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09755 153.4
[M+Na]+ 277.07949 163.8
[M-H]- 253.08299 153.9
[M+NH4]+ 272.12409 167.6
[M+K]+ 293.05343 159.1
[M+H-H2O]+ 237.08753 147.1
[M+HCOO]- 299.08847 170.7
[M+CH3COO]- 313.10412 185.8
[M+Na-2H]- 275.06494 153.5
[M]+ 254.08972 152.6
[M]- 254.09082 152.6
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.