CID 476089

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

Structural Information

Molecular Formula
C16H21N6O4P
SMILES
C1=CC=C(C=C1)CCNC2=C3C(=NC(=N2)N)N(C=N3)CCOCP(=O)(O)O
InChI
InChI=1S/C16H21N6O4P/c17-16-20-14(18-7-6-12-4-2-1-3-5-12)13-15(21-16)22(10-19-13)8-9-26-11-27(23,24)25/h1-5,10H,6-9,11H2,(H2,23,24,25)(H3,17,18,20,21)
InChIKey
IVCRVDUJWYVUET-UHFFFAOYSA-N
Compound name
2-[2-amino-6-(2-phenylethylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1362 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14348 188.9
[M+Na]+ 415.12542 194.9
[M-H]- 391.12892 187.9
[M+NH4]+ 410.17002 195.4
[M+K]+ 431.09936 190.5
[M+H-H2O]+ 375.13346 176.3
[M+HCOO]- 437.13440 211.4
[M+CH3COO]- 451.15005 220.0
[M+Na-2H]- 413.11087 192.1
[M]+ 392.13565 191.1
[M]- 392.13675 191.1
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.