CID 463352

Diphenyl-pmea

Structural Information

Molecular Formula
C20H20N5O4P
SMILES
C1=CC=C(C=C1)OP(=O)(COCCN2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4
InChI
InChI=1S/C20H20N5O4P/c21-19-18-20(23-13-22-19)25(14-24-18)11-12-27-15-30(26,28-16-7-3-1-4-8-16)29-17-9-5-2-6-10-17/h1-10,13-14H,11-12,15H2,(H2,21,22,23)
InChIKey
QNEKETGRJAVLNV-UHFFFAOYSA-N
Compound name
9-[2-(diphenoxyphosphorylmethoxy)ethyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

425.1253 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.13258 196.8
[M+Na]+ 448.11452 203.0
[M-H]- 424.11802 200.9
[M+NH4]+ 443.15912 202.5
[M+K]+ 464.08846 198.5
[M+H-H2O]+ 408.12256 181.9
[M+HCOO]- 470.12350 220.6
[M+CH3COO]- 484.13915 225.7
[M+Na-2H]- 446.09997 200.5
[M]+ 425.12475 201.0
[M]- 425.12585 201.0
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.