CID 73801618

Cyclotricuspidoside c

Structural Information

Molecular Formula
C43H72O17
SMILES
CC(C)C(CCC(C)C1C(CC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)O)(COC7C(C(C(C(O7)CO)O)O)O)O
InChI
InChI=1S/C43H72O17/c1-19(2)42(56,18-57-35-33(53)31(51)29(49)22(15-44)58-35)10-9-20(3)28-21(46)14-39(5)24-7-8-25-40(6,37(55)60-36-34(54)32(52)30(50)23(16-45)59-36)26(47)13-27(48)43(25)17-41(24,43)12-11-38(28,39)4/h19-36,44-54,56H,7-18H2,1-6H3
InChIKey
JRBZRACFBGYSHE-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6,14-trihydroxy-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

860.4769 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.48418 271.1
[M+Na]+ 883.46612 275.3
[M-H]- 859.46962 269.3
[M+NH4]+ 878.51072 272.1
[M+K]+ 899.44006 268.7
[M+H-H2O]+ 843.47416 259.3
[M+HCOO]- 905.47510 273.4
[M+CH3COO]- 919.49075 276.4
[M+Na-2H]- 881.45157 293.9
[M]+ 860.47635 273.4
[M]- 860.47745 273.4
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

No patent data available for this compound.