CID 447628

(south)-methanocarba-thymidine

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO
InChI
InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
InChIKey
XRMLXZVSFIBRRJ-PEFMBERDSA-N
Compound name
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

75
Patents

252.11101 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 158.3
[M+Na]+ 275.100228 170.8
[M-H]- 251.103734 161.2
[M+NH4]+ 270.144833 171.4
[M+K]+ 291.074168 164.4
[M+H-H2O]+ 235.108270 153.3
[M+HCOO]- 297.109211 174.6
[M+CH3COO]- 311.124861 190.3
[M+Na-2H]- 273.085676 160.9
[M]+ 252.11046142 161.0
[M]- 252.11155858 161.0
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