CID 156818

Wedeloside

Structural Information

Molecular Formula
C40H55NO13
SMILES
CC(C)CC(=O)NC1C(C(C(OC1OC2CC3(C4CCC5(CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)O)C)CO)O)OC(=O)CCC6=CC=CC=C6
InChI
InChI=1S/C40H55NO13/c1-21(2)16-28(43)41-30-32(54-29(44)11-10-23-8-6-5-7-9-23)31(45)25(19-42)53-34(30)52-24-17-37(4)26-13-15-39(51)20-38(26,33(46)22(39)3)14-12-27(37)40(18-24,35(47)48)36(49)50/h5-9,21,24-27,30-34,42,45-46,51H,3,10-20H2,1-2,4H3,(H,41,43)(H,47,48)(H,49,50)
InChIKey
KORXNOWCVVACSW-UHFFFAOYSA-N
Compound name
13,15-dihydroxy-7-[5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

757.3674 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.37468 263.5
[M+Na]+ 780.35662 265.5
[M-H]- 756.36012 263.1
[M+NH4]+ 775.40122 264.8
[M+K]+ 796.33056 259.6
[M+H-H2O]+ 740.36466 248.7
[M+HCOO]- 802.36560 266.1
[M+CH3COO]- 816.38125 269.5
[M+Na-2H]- 778.34207 285.5
[M]+ 757.36685 276.4
[M]- 757.36795 276.4
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.