CID 476074

2-[6-(cyclohexylamino)purin-9-yl]ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C14H22N5O4P
SMILES
C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)CCOCP(=O)(O)O
InChI
InChI=1S/C14H22N5O4P/c20-24(21,22)10-23-7-6-19-9-17-12-13(15-8-16-14(12)19)18-11-4-2-1-3-5-11/h8-9,11H,1-7,10H2,(H,15,16,18)(H2,20,21,22)
InChIKey
NBTUJFNZCQXSBF-UHFFFAOYSA-N
Compound name
2-[6-(cyclohexylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.14093 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14821 179.9
[M+Na]+ 378.13015 184.1
[M-H]- 354.13365 178.0
[M+NH4]+ 373.17475 188.1
[M+K]+ 394.10409 180.7
[M+H-H2O]+ 338.13819 167.5
[M+HCOO]- 400.13913 198.5
[M+CH3COO]- 414.15478 209.1
[M+Na-2H]- 376.11560 182.0
[M]+ 355.14038 178.8
[M]- 355.14148 178.8
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.