PubChemLite - Wedeloside (C40H55NO13)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	758.37468	261.8
[M+Na]+	780.35662	261.6
[M+NH4]+	775.40122	262.2
[M+K]+	796.33056	264.7
[M-H]-	756.36012	256.1
[M+Na-2H]-	778.34207	277.0
[M]+	757.36685	260.6
[M]-	757.36795	260.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.37468

261.8

[M+Na]+

780.35662

261.6

[M+NH4]+

775.40122

262.2

[M+K]+

796.33056

264.7

[M-H]-

756.36012

256.1

[M+Na-2H]-

778.34207

277.0

[M]+

757.36685

260.6

[M]-

757.36795

260.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Wedeloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe