CID 9877073

Tafluposide

Structural Information

Molecular Formula
C45H35F10O20P
SMILES
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)OC(=O)COC8=C(C(=C(C(=C8F)F)F)F)F)OC(=O)COC9=C(C(=C(C(=C9F)F)F)F)F
InChI
InChI=1S/C45H35F10O20P/c1-13-64-9-22-39(70-13)42(72-23(56)10-65-40-33(52)29(48)27(46)30(49)34(40)53)43(73-24(57)11-66-41-35(54)31(50)28(47)32(51)36(41)55)45(71-22)74-37-16-7-19-18(68-12-69-19)6-15(16)25(26-17(37)8-67-44(26)58)14-4-20(62-2)38(21(5-14)63-3)75-76(59,60)61/h4-7,13,17,22,25-26,37,39,42-43,45H,8-12H2,1-3H3,(H2,59,60,61)/t13-,17+,22-,25-,26+,37-,39-,42+,43-,45+/m1/s1
InChIKey
RTJVUHUGTUDWRK-CSLCKUBZSA-N
Compound name
[(2R,4aR,6R,7R,8S,8aR)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phosphonooxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-2-methyl-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

5909
Patents

1116.13 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.1373 221.0
[M+Na]+ 1139.1192 222.8
[M+NH4]+ 1134.1638 222.8
[M+K]+ 1155.0932 231.0
[M-H]- 1115.1227 221.2
[M+Na-2H]- 1137.1047 233.7
[M]+ 1116.1295 221.4
[M]- 1116.1305 221.4
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