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]+ 845.48934 269.6
[M+Na]+ 867.47128 273.8
[M-H]- 843.47478 267.6
[M+NH4]+ 862.51588 270.6
[M+K]+ 883.44522 267.0
[M+H-H2O]+ 827.47932 257.2
[M+HCOO]- 889.48026 271.9
[M+CH3COO]- 903.49591 275.0
[M+Na-2H]- 865.45673 292.1
[M]+ 844.48151 272.5
[M]- 844.48261 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.