CID 92751

Orotidine

Structural Information

Molecular Formula
C10H12N2O8
SMILES
C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O
InChI
InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1
InChIKey
FKCRAVPPBFWEJD-XVFCMESISA-N
Compound name
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

178
References

3210
Patents

288.05936 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06664 157.4
[M+Na]+ 311.04858 165.9
[M-H]- 287.05208 156.9
[M+NH4]+ 306.09318 167.4
[M+K]+ 327.02252 163.7
[M+H-H2O]+ 271.05662 150.9
[M+HCOO]- 333.05756 170.6
[M+CH3COO]- 347.07321 189.3
[M+Na-2H]- 309.03403 156.6
[M]+ 288.05881 156.6
[M]- 288.05991 156.6
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

patents stripe