CID 5274701

[3-[(2-amino-6-chloro-purin-9-yl)methoxy]-4-methoxy-butyl]phosphonic acid

Structural Information

Molecular Formula
C11H17ClN5O5P
SMILES
COCC(CCP(=O)(O)O)OCN1C=NC2=C1N=C(N=C2Cl)N
InChI
InChI=1S/C11H17ClN5O5P/c1-21-4-7(2-3-23(18,19)20)22-6-17-5-14-8-9(12)15-11(13)16-10(8)17/h5,7H,2-4,6H2,1H3,(H2,13,15,16)(H2,18,19,20)
InChIKey
JDHBMYOBLCLRNN-UHFFFAOYSA-N
Compound name
[3-[(2-amino-6-chloropurin-9-yl)methoxy]-4-methoxybutyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.06558 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07286 177.2
[M+Na]+ 388.05480 185.7
[M-H]- 364.05830 173.5
[M+NH4]+ 383.09940 186.8
[M+K]+ 404.02874 182.5
[M+H-H2O]+ 348.06284 167.1
[M+HCOO]- 410.06378 193.9
[M+CH3COO]- 424.07943 210.5
[M+Na-2H]- 386.04025 178.8
[M]+ 365.06503 184.0
[M]- 365.06613 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.