CID 3007968

Chembl62215

Structural Information

Molecular Formula
C11H15BrN4O3
SMILES
CNC1=C2C(=CN(C2=NC=N1)COC(CO)CO)Br
InChI
InChI=1S/C11H15BrN4O3/c1-13-10-9-8(12)2-16(11(9)15-5-14-10)6-19-7(3-17)4-18/h2,5,7,17-18H,3-4,6H2,1H3,(H,13,14,15)
InChIKey
MHHPGTJMOTUNNI-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.03275 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04003 162.4
[M+Na]+ 353.02197 174.0
[M-H]- 329.02547 164.0
[M+NH4]+ 348.06657 177.8
[M+K]+ 368.99591 162.3
[M+H-H2O]+ 313.03001 160.3
[M+HCOO]- 375.03095 179.8
[M+CH3COO]- 389.04660 202.3
[M+Na-2H]- 351.00742 168.5
[M]+ 330.03220 184.1
[M]- 330.03330 184.1
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.