CID 489880

Chembl80659

Structural Information

Molecular Formula
C12H16N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C=C([C@H]([C@H]2O)O)CCO
InChI
InChI=1S/C12H16N2O5/c1-6-5-14(12(19)13-11(6)18)8-4-7(2-3-15)9(16)10(8)17/h4-5,8-10,15-17H,2-3H2,1H3,(H,13,18,19)/t8-,9-,10+/m1/s1
InChIKey
DJUQNIILVDCNRR-BBBLOLIVSA-N
Compound name
1-[(1R,4R,5S)-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.10593 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11321 157.9
[M+Na]+ 291.09515 167.8
[M-H]- 267.09865 158.1
[M+NH4]+ 286.13975 171.4
[M+K]+ 307.06909 162.9
[M+H-H2O]+ 251.10319 151.3
[M+HCOO]- 313.10413 174.7
[M+CH3COO]- 327.11978 188.8
[M+Na-2H]- 289.08060 157.4
[M]+ 268.10538 157.4
[M]- 268.10648 157.4
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

No patent data available for this compound.