CID 15958717

Ethyl ((s)-((((2r,5r)-5-(6-amino-9h-purin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl)oxy)methyl)(phenoxy)phosphoryl)-l-alaninate

Structural Information

Molecular Formula
C21H24FN6O6P
SMILES
CCOC(=O)[C@H](C)N[P@](=O)(CO[C@@H]1C=C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)F)OC4=CC=CC=C4
InChI
InChI=1S/C21H24FN6O6P/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25)/t13-,16-,20+,35-/m0/s1
InChIKey
OCJRRXHWPBXZSU-BNCZGPJRSA-N
Compound name
ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

650
Patents

506.1479 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.15518 211.0
[M+Na]+ 529.13712 215.2
[M-H]- 505.14062 215.7
[M+NH4]+ 524.18172 214.0
[M+K]+ 545.11106 214.7
[M+H-H2O]+ 489.14516 197.2
[M+HCOO]- 551.14610 231.9
[M+CH3COO]- 565.16175 244.1
[M+Na-2H]- 527.12257 209.1
[M]+ 506.14735 215.9
[M]- 506.14845 215.9
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.