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

literature stripe

Patent stripe

patents stripe