CID 90248010

Al-611

Structural Information

Molecular Formula
C25H33F2N6O8P
SMILES
CCOC1=NC(=NC2=C1N=CN2[C@H]3[C@]([C@@H]([C@](O3)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)OC4=CC=CC=C4)F)O)(C)F)N
InChI
InChI=1S/C25H33F2N6O8P/c1-6-37-19-17-18(30-23(28)31-19)33(13-29-17)22-24(5,26)21(35)25(27,40-22)12-38-42(36,41-16-10-8-7-9-11-16)32-15(4)20(34)39-14(2)3/h7-11,13-15,21-22,35H,6,12H2,1-5H3,(H,32,36)(H2,28,30,31)/t15-,21-,22+,24+,25+,42?/m0/s1
InChIKey
ZPUNZSJZZGWNSN-UNWTUYFGSA-N
Compound name
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

614.20654 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.21382 226.3
[M+Na]+ 637.19576 229.7
[M+NH4]+ 632.24036 226.8
[M+K]+ 653.16970 231.4
[M-H]- 613.19926 223.5
[M+Na-2H]- 635.18121 228.1
[M]+ 614.20599 225.3
[M]- 614.20709 225.3
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