CID 6475314

Methyl 2-({[(2z)-4-(6-aminopurin-9-yl)but-2-enyloxy](hydroxyphosphoryl)}amino)propanoate

Structural Information

Molecular Formula
C13H19N6O5P
SMILES
CC(C(=O)OC)NP(=O)(O)OC/C=C\CN1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C13H19N6O5P/c1-9(13(20)23-2)18-25(21,22)24-6-4-3-5-19-8-17-10-11(14)15-7-16-12(10)19/h3-4,7-9H,5-6H2,1-2H3,(H2,14,15,16)(H2,18,21,22)/b4-3-
InChIKey
LBQIMKHJLAEQQQ-ARJAWSKDSA-N
Compound name
[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.11545 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12273 182.8
[M+Na]+ 393.10467 188.5
[M-H]- 369.10817 179.9
[M+NH4]+ 388.14927 191.0
[M+K]+ 409.07861 186.8
[M+H-H2O]+ 353.11271 171.3
[M+HCOO]- 415.11365 205.3
[M+CH3COO]- 429.12930 217.0
[M+Na-2H]- 391.09012 184.4
[M]+ 370.11490 186.9
[M]- 370.11600 186.9
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.