CID 5272819

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

Structural Information

Molecular Formula
C21H23N6O4P
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)NC3=C4C(=NC(=N3)N)N(C=N4)CCOCP(=O)(O)O
InChI
InChI=1S/C21H23N6O4P/c22-21-25-19(18-20(26-21)27(13-23-18)11-12-31-14-32(28,29)30)24-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,17H,11-12,14H2,(H2,28,29,30)(H3,22,24,25,26)
InChIKey
DVCNHWLISXHGDK-UHFFFAOYSA-N
Compound name
2-[2-amino-6-(benzhydrylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.15186 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15914 202.2
[M+Na]+ 477.14108 206.5
[M-H]- 453.14458 204.2
[M+NH4]+ 472.18568 205.3
[M+K]+ 493.11502 201.5
[M+H-H2O]+ 437.14912 188.3
[M+HCOO]- 499.15006 222.9
[M+CH3COO]- 513.16571 231.8
[M+Na-2H]- 475.12653 204.4
[M]+ 454.15131 202.6
[M]- 454.15241 202.6
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.