PubChemLite - Eleutheroside i (C41H66O11)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O

InChI

InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)

InChIKey

AHIONNAGCSGVAB-UHFFFAOYSA-N

Compound name

10-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic 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]+	735.46778	267.0
[M+Na]+	757.44972	262.8
[M+NH4]+	752.49432	264.4
[M+K]+	773.42366	270.2
[M-H]-	733.45322	258.3
[M+Na-2H]-	755.43517	280.6
[M]+	734.45995	262.9
[M]-	734.46105	262.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.46778

267.0

[M+Na]+

757.44972

262.8

[M+NH4]+

752.49432

264.4

[M+K]+

773.42366

270.2

[M-H]-

733.45322

258.3

[M+Na-2H]-

755.43517

280.6

[M]+

734.45995

262.9

[M]-

734.46105

262.9

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

Eleutheroside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe