PubChemLite - Alliosterol 1-rhamnoside 16-galactoside (C39H66O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CC(CC3=CCC4C(C23C)CCC5(C4CC(C5C(C)C(CCC(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)O)O

InChI

InChI=1S/C39H66O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h8,17-19,21-37,40-48H,7,9-16H2,1-6H3

InChIKey

UFOUZKFFEDCDRA-UHFFFAOYSA-N

Compound name

2-[[3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol

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]+	743.45758	267.3
[M+Na]+	765.43952	269.1
[M-H]-	741.44302	263.5
[M+NH4]+	760.48412	267.9
[M+K]+	781.41346	267.5
[M+H-H2O]+	725.44756	257.0
[M+HCOO]-	787.44850	269.2
[M+CH3COO]-	801.46415	272.5
[M+Na-2H]-	763.42497	289.9
[M]+	742.44975	274.2
[M]-	742.45085	274.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.45758

267.3

[M+Na]+

765.43952

269.1

[M-H]-

741.44302

263.5

[M+NH4]+

760.48412

267.9

[M+K]+

781.41346

267.5

[M+H-H2O]+

725.44756

257.0

[M+HCOO]-

787.44850

269.2

[M+CH3COO]-

801.46415

272.5

[M+Na-2H]-

763.42497

289.9

[M]+

742.44975

274.2

[M]-

742.45085

274.2

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

Alliosterol 1-rhamnoside 16-galactoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe