CID 135528767

Chembl62860

Structural Information

Molecular Formula
C16H28N5O5P
SMILES
CC(C)CCCCCOP(=O)(COCCN1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C16H28N5O5P/c1-12(2)6-4-3-5-8-26-27(23,24)11-25-9-7-21-10-18-13-14(21)19-16(17)20-15(13)22/h10,12H,3-9,11H2,1-2H3,(H,23,24)(H3,17,19,20,22)
InChIKey
BWYVBKQQWRRGRI-UHFFFAOYSA-N
Compound name
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(6-methylheptoxy)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.1828 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19008 196.5
[M+Na]+ 424.17202 202.1
[M-H]- 400.17552 191.8
[M+NH4]+ 419.21662 203.5
[M+K]+ 440.14596 198.8
[M+H-H2O]+ 384.18006 185.0
[M+HCOO]- 446.18100 216.1
[M+CH3COO]- 460.19665 220.8
[M+Na-2H]- 422.15747 195.6
[M]+ 401.18225 202.3
[M]- 401.18335 202.3
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.