CID 73800250

Cyclopassifloside iii

Structural Information

Molecular Formula
C43H72O16
SMILES
CC(C)C(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)(COC7C(C(C(C(O7)CO)O)O)O)O
InChI
InChI=1S/C43H72O16/c1-20(2)42(55,19-56-35-33(52)31(50)29(48)23(16-44)57-35)12-9-21(3)22-10-11-39(5)25-7-8-26-40(6,37(54)59-36-34(53)32(51)30(49)24(17-45)58-36)27(46)15-28(47)43(26)18-41(25,43)14-13-38(22,39)4/h20-36,44-53,55H,7-19H2,1-6H3
InChIKey
NUJWBDOJBSCJEG-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-15-[5-hydroxy-6-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.48206 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.489336 269.6
[M+Na]+ 867.471278 273.8
[M-H]- 843.474784 267.6
[M+NH4]+ 862.515883 270.6
[M+K]+ 883.445218 267.0
[M+H-H2O]+ 827.479320 257.2
[M+HCOO]- 889.480261 271.9
[M+CH3COO]- 903.495911 275.0
[M+Na-2H]- 865.456726 292.1
[M]+ 844.48151142 272.5
[M]- 844.48260858 272.5
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.