PubChemLite - Beta-d-glucopyranoside, (3beta)-solanid-5-en-3-yl (C33H53NO6)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C

InChI

InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3

InChIKey

IDGKMGZVTKHZDA-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]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]+	560.39455	238.2
[M+Na]+	582.37649	238.5
[M-H]-	558.37999	239.2
[M+NH4]+	577.42109	249.2
[M+K]+	598.35043	232.4
[M+H-H2O]+	542.38453	231.0
[M+HCOO]-	604.38547	228.4
[M+CH3COO]-	618.40112	239.1
[M+Na-2H]-	580.36194	227.0
[M]+	559.38672	228.2
[M]-	559.38782	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.39455

238.2

[M+Na]+

582.37649

238.5

[M-H]-

558.37999

239.2

[M+NH4]+

577.42109

249.2

[M+K]+

598.35043

232.4

[M+H-H2O]+

542.38453

231.0

[M+HCOO]-

604.38547

228.4

[M+CH3COO]-

618.40112

239.1

[M+Na-2H]-

580.36194

227.0

[M]+

559.38672

228.2

[M]-

559.38782

228.2

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

Beta-d-glucopyranoside, (3beta)-solanid-5-en-3-yl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe