CID 50909902

Phenylacetyl-amp

Structural Information

Molecular Formula
C18H20N5O8P
SMILES
C1=CC=C(C=C1)CC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C18H20N5O8P/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,25-26H,6-7H2,(H,27,28)(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
InChIKey
VUKDZGAUWUDQRZ-XKLVTHTNSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

465.10495 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.11223 201.3
[M+Na]+ 488.09417 208.6
[M+NH4]+ 483.13877 201.8
[M+K]+ 504.06811 213.2
[M-H]- 464.09767 201.0
[M+Na-2H]- 486.07962 202.2
[M]+ 465.10440 201.4
[M]- 465.10550 201.4
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