CID 14408725

Capsicoside c2

Structural Information

Molecular Formula
C44H72O17
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3
InChIKey
FZHRIKWBCQRSRD-UHFFFAOYSA-N
Compound name
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

872.4769 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.48418 288.6
[M+Na]+ 895.46612 285.9
[M+NH4]+ 890.51072 286.7
[M+K]+ 911.44006 294.7
[M-H]- 871.46962 280.9
[M+Na-2H]- 893.45157 300.2
[M]+ 872.47635 285.4
[M]- 872.47745 285.4
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.