CID 176869

180300-49-6

Structural Information

Molecular Formula
C11H12N2O6
SMILES
C#C[C@]1([C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)CO)O
InChI
InChI=1S/C11H12N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h1,3-4,6,8-9,14,16,18H,5H2,(H,12,15,17)/t6-,8+,9-,11-/m1/s1
InChIKey
KNGMLOFYXFWJLZ-DYUFWOLASA-N
Compound name
1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

59
Patents

268.06955 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07683 154.5
[M+Na]+ 291.05877 166.0
[M-H]- 267.06227 153.2
[M+NH4]+ 286.10337 166.4
[M+K]+ 307.03271 161.4
[M+H-H2O]+ 251.06681 142.3
[M+HCOO]- 313.06775 164.5
[M+CH3COO]- 327.08340 193.0
[M+Na-2H]- 289.04422 155.7
[M]+ 268.06900 148.2
[M]- 268.07010 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.