CID 86289574

Ribityluracil

Structural Information

Molecular Formula
C12H18N4O7
SMILES
CC(=O)C=NC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/t6-,7+,9-/m0/s1
InChIKey
LXKLTDXEFFOBPT-OOZYFLPDSA-N
Compound name
5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

158
Patents

330.11755 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12483 170.5
[M+Na]+ 353.10677 174.4
[M-H]- 329.11027 165.2
[M+NH4]+ 348.15137 177.2
[M+K]+ 369.08071 171.9
[M+H-H2O]+ 313.11481 162.6
[M+HCOO]- 375.11575 184.1
[M+CH3COO]- 389.13140 204.6
[M+Na-2H]- 351.09222 169.1
[M]+ 330.11700 167.4
[M]- 330.11810 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