CID 474397

2-[[5-(6-aminopurin-9-yl)penta-2,3-dienoxy-hydroxy-phosphoryl]amino]propanoic acid

Structural Information

Molecular Formula
C13H17N6O5P
SMILES
CC(C(=O)O)NP(=O)(O)OCC=C=CCN1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C13H17N6O5P/c1-9(13(20)21)18-25(22,23)24-6-4-2-3-5-19-8-17-10-11(14)15-7-16-12(10)19/h3-4,7-9H,5-6H2,1H3,(H,20,21)(H2,14,15,16)(H2,18,22,23)
InChIKey
BMZROPSVQBWOBT-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.0998 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10708 182.3
[M+Na]+ 391.08902 187.9
[M-H]- 367.09252 178.2
[M+NH4]+ 386.13362 189.9
[M+K]+ 407.06296 184.9
[M+H-H2O]+ 351.09706 171.2
[M+HCOO]- 413.09800 203.5
[M+CH3COO]- 427.11365 214.1
[M+Na-2H]- 389.07447 183.5
[M]+ 368.09925 183.9
[M]- 368.10035 183.9
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

No patent data available for this compound.