CID 100016

Zebularine

Structural Information

Molecular Formula
C9H12N2O5
SMILES
C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1
InChIKey
RPQZTTQVRYEKCR-WCTZXXKLSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

317
References

8311
Patents

228.07462 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08190 146.2
[M+Na]+ 251.06384 155.1
[M-H]- 227.06734 147.8
[M+NH4]+ 246.10844 160.3
[M+K]+ 267.03778 153.1
[M+H-H2O]+ 211.07188 139.4
[M+HCOO]- 273.07282 163.2
[M+CH3COO]- 287.08847 180.4
[M+Na-2H]- 249.04929 149.0
[M]+ 228.07407 145.6
[M]- 228.07517 145.6
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