CID 14408723

Capsicoside c3

Structural Information

Molecular Formula
C44H70O17
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(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/C44H70O17/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/h5,19-20,22-41,45-53H,6-18H2,1-4H3
InChIKey
OKFUWWZDPLSBLG-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]icos-18-ene-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

870.4613 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.468576 293.3
[M+Na]+ 893.450518 293.0
[M-H]- 869.454024 287.8
[M+NH4]+ 888.495123 293.3
[M+K]+ 909.424458 299.6
[M+H-H2O]+ 853.458560 290.9
[M+HCOO]- 915.459501 294.0
[M+CH3COO]- 929.475151 296.6
[M+Na-2H]- 891.435966 312.0
[M]+ 870.46075142 294.6
[M]- 870.46184858 294.6
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.