CID 135461672

(1's,2'r)-1-[[2-[(1s)-1,2-dihydroxyethyl]cyclopropyl]methyl] hydroxanthine

Structural Information

Molecular Formula
C11H14N4O3
SMILES
C1[C@@H]([C@@H]1[C@@H](CO)O)CN2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C11H14N4O3/c16-3-8(17)7-1-6(7)2-15-5-14-9-10(15)12-4-13-11(9)18/h4-8,16-17H,1-3H2,(H,12,13,18)/t6-,7-,8-/m1/s1
InChIKey
KQLWKWFRZTZUME-BWZBUEFSSA-N
Compound name
9-[[(1S,2R)-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.1066 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11388 163.6
[M+Na]+ 273.09582 175.5
[M-H]- 249.09932 163.7
[M+NH4]+ 268.14042 171.8
[M+K]+ 289.06976 167.8
[M+H-H2O]+ 233.10386 155.7
[M+HCOO]- 295.10480 179.9
[M+CH3COO]- 309.12045 173.5
[M+Na-2H]- 271.08127 166.7
[M]+ 250.10605 166.7
[M]- 250.10715 166.7
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

No patent data available for this compound.