CID 101163123

Etoposide toniribate

Structural Information

Molecular Formula
C36H42O17
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)OC(=O)OCC8COC(O8)(C)C)OC)O)O
InChI
InChI=1S/C36H42O17/c1-15-43-13-25-32(49-15)28(37)29(38)34(50-25)51-30-19-9-22-21(46-14-47-22)8-18(19)26(27-20(30)12-44-33(27)39)16-6-23(41-4)31(24(7-16)42-5)52-35(40)45-10-17-11-48-36(2,3)53-17/h6-9,15,17,20,25-30,32,34,37-38H,10-14H2,1-5H3/t15-,17?,20+,25-,26-,27+,28-,29-,30-,32-,34+/m1/s1
InChIKey
FCWSQAKOPTZCOD-SQYSSJHTSA-N
Compound name
[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

746.2422 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.24948 266.1
[M+Na]+ 769.23142 266.1
[M+NH4]+ 764.27602 265.2
[M+K]+ 785.20536 274.6
[M-H]- 745.23492 259.9
[M+Na-2H]- 767.21687 276.6
[M]+ 746.24165 263.7
[M]- 746.24275 263.7
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