CID 73800784

Capsicoside b1

Structural Information

Molecular Formula
C39H64O14
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-35-33(47)31(45)34(27(15-41)51-35)52-36-32(46)30(44)29(43)26(14-40)50-36/h17-36,40-47H,5-16H2,1-4H3
InChIKey
BOFSXGGSAUTBNA-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-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-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.4296 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.43688 276.4
[M+Na]+ 779.41882 276.4
[M-H]- 755.42232 270.4
[M+NH4]+ 774.46342 276.2
[M+K]+ 795.39276 282.5
[M+H-H2O]+ 739.42686 271.6
[M+HCOO]- 801.42780 277.3
[M+CH3COO]- 815.44345 280.3
[M+Na-2H]- 777.40427 293.5
[M]+ 756.42905 275.8
[M]- 756.43015 275.8
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.