CID 135423942

Chembl294794

Structural Information

Molecular Formula
C14H23BrN5O5P
SMILES
CC(C)OP(=O)(COCCN1C2=C(C(=O)NC(=N2)N)N=C1Br)OC(C)C
InChI
InChI=1S/C14H23BrN5O5P/c1-8(2)24-26(22,25-9(3)4)7-23-6-5-20-11-10(17-13(20)15)12(21)19-14(16)18-11/h8-9H,5-7H2,1-4H3,(H3,16,18,19,21)
InChIKey
AQENQMWWXQEOFK-UHFFFAOYSA-N
Compound name
2-amino-8-bromo-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.062 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.06928 198.3
[M+Na]+ 474.05122 208.3
[M-H]- 450.05472 198.5
[M+NH4]+ 469.09582 208.2
[M+K]+ 490.02516 197.9
[M+H-H2O]+ 434.05926 193.2
[M+HCOO]- 496.06020 216.4
[M+CH3COO]- 510.07585 226.5
[M+Na-2H]- 472.03667 197.9
[M]+ 451.06145 222.7
[M]- 451.06255 222.7
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.