CID 511855

Chembl139482

Structural Information

Molecular Formula
C11H14N4O3
SMILES
C[C@@H]1[C@H](O[C@@H](O1)CO)N2C=CC3=C(N=CN=C32)N
InChI
InChI=1S/C11H14N4O3/c1-6-11(18-8(4-16)17-6)15-3-2-7-9(12)13-5-14-10(7)15/h2-3,5-6,8,11,16H,4H2,1H3,(H2,12,13,14)/t6-,8-,11+/m1/s1
InChIKey
LEEQGAKZDJMHNM-HLEGCSNESA-N
Compound name
[(2R,4S,5R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-1,3-dioxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

250.1066 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11388 154.3
[M+Na]+ 273.09582 164.7
[M-H]- 249.09932 158.9
[M+NH4]+ 268.14042 168.7
[M+K]+ 289.06976 163.1
[M+H-H2O]+ 233.10386 146.9
[M+HCOO]- 295.10480 173.2
[M+CH3COO]- 309.12045 166.7
[M+Na-2H]- 271.08127 157.5
[M]+ 250.10605 156.5
[M]- 250.10715 156.5
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