PubChemLite - Beta-solanine (C39H63NO11)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C

InChI

InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3

InChIKey

OCVQAFQRXHOFMV-UHFFFAOYSA-N

Compound name

2-[3,5-dihydroxy-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]oxan-4-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]+	722.44738	274.8
[M+Na]+	744.42932	276.6
[M-H]-	720.43282	267.5
[M+NH4]+	739.47392	274.3
[M+K]+	760.40326	279.5
[M+H-H2O]+	704.43736	264.9
[M+HCOO]-	766.43830	275.5
[M+CH3COO]-	780.45395	278.6
[M+Na-2H]-	742.41477	286.8
[M]+	721.43955	275.3
[M]-	721.44065	275.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.44738

274.8

[M+Na]+

744.42932

276.6

[M-H]-

720.43282

267.5

[M+NH4]+

739.47392

274.3

[M+K]+

760.40326

279.5

[M+H-H2O]+

704.43736

264.9

[M+HCOO]-

766.43830

275.5

[M+CH3COO]-

780.45395

278.6

[M+Na-2H]-

742.41477

286.8

[M]+

721.43955

275.3

[M]-

721.44065

275.3

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

Beta-solanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe