CID 445212

North-methanocarbathymidine

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O
InChI
InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1
InChIKey
NOWRLNPOENZFHP-ARHDFHRDSA-N
Compound name
1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

213
Patents

252.11101 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 158.3
[M+Na]+ 275.10023 170.8
[M+NH4]+ 270.14483 166.2
[M+K]+ 291.07417 167.8
[M-H]- 251.10373 165.1
[M+Na-2H]- 273.08568 164.5
[M]+ 252.11046 163.0
[M]- 252.11156 163.0
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