CID 5482365

342631-41-8

Structural Information

Molecular Formula
C21H22N5O4P
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C21H22N5O4P/c1-16(12-26-14-25-19-20(22)23-13-24-21(19)26)28-15-31(27,29-17-8-4-2-5-9-17)30-18-10-6-3-7-11-18/h2-11,13-14,16H,12,15H2,1H3,(H2,22,23,24)/t16-/m1/s1
InChIKey
XWTDSRIRFPGRAW-MRXNPFEDSA-N
Compound name
9-[(2R)-2-(diphenoxyphosphorylmethoxy)propyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

439.14093 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14821 201.1
[M+Na]+ 462.13015 206.4
[M-H]- 438.13365 205.2
[M+NH4]+ 457.17475 206.2
[M+K]+ 478.10409 202.4
[M+H-H2O]+ 422.13819 186.2
[M+HCOO]- 484.13913 223.7
[M+CH3COO]- 498.15478 229.3
[M+Na-2H]- 460.11560 203.4
[M]+ 439.14038 205.1
[M]- 439.14148 205.1
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