PubChemLite - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] (C44H72O17)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1

InChI

InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-41-38(60-40-37(53)34(50)32(48)28(15-45)58-40)35(51)33(49)29(59-41)18-55-39-36(52)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3

InChIKey

HHWRCNJOZBSQCB-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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]+	873.48418	294.8
[M+Na]+	895.46612	293.9
[M-H]-	871.46962	288.8
[M+NH4]+	890.51072	294.4
[M+K]+	911.44006	301.0
[M+H-H2O]+	855.47416	292.4
[M+HCOO]-	917.47510	295.1
[M+CH3COO]-	931.49075	297.7
[M+Na-2H]-	893.45157	313.5
[M]+	872.47635	294.7
[M]-	872.47745	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.48418

294.8

[M+Na]+

895.46612

293.9

[M-H]-

871.46962

288.8

[M+NH4]+

890.51072

294.4

[M+K]+

911.44006

301.0

[M+H-H2O]+

855.47416

292.4

[M+HCOO]-

917.47510

295.1

[M+CH3COO]-

931.49075

297.7

[M+Na-2H]-

893.45157

313.5

[M]+

872.47635

294.7

[M]-

872.47745

294.7

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

Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe