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 276.3
[M+Na]+ 867.47128 274.2
[M+NH4]+ 862.51588 275.4
[M+K]+ 883.44522 279.8
[M-H]- 843.47478 269.6
[M+Na-2H]- 865.45673 288.6
[M]+ 844.48151 274.0
[M]- 844.48261 274.0
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.