CID 11599423

[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[2-(2-hydroxyphenyl)-2-oxo-ethyl]phosphinic acid

Structural Information

Molecular Formula
C18H20N5O8P
SMILES
C1=CC=C(C(=C1)C(=O)CP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C18H20N5O8P/c19-16-13-17(21-7-20-16)23(8-22-13)18-15(27)14(26)12(31-18)5-30-32(28,29)6-11(25)9-3-1-2-4-10(9)24/h1-4,7-8,12,14-15,18,24,26-27H,5-6H2,(H,28,29)(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKey
QSJVLJHKIMLJKM-SCFUHWHPSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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 200.7
[M+Na]+ 488.09417 205.5
[M-H]- 464.09767 202.3
[M+NH4]+ 483.13877 203.2
[M+K]+ 504.06811 204.5
[M+H-H2O]+ 448.10221 189.9
[M+HCOO]- 510.10315 216.3
[M+CH3COO]- 524.11880 227.9
[M+Na-2H]- 486.07962 197.7
[M]+ 465.10440 202.2
[M]- 465.10550 202.2
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.