PubChemLite - Acetylsolasodine (C29H45NO3)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)C)NC1

InChI

InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3

InChIKey

MCQNPWNREVNWDQ-UHFFFAOYSA-N

Compound name

(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) acetate

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]+	456.34722	218.4
[M+Na]+	478.32916	224.6
[M+NH4]+	473.37376	231.1
[M+K]+	494.30310	215.8
[M-H]-	454.33266	222.0
[M+Na-2H]-	476.31461	216.6
[M]+	455.33939	220.6
[M]-	455.34049	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.34722

218.4

[M+Na]+

478.32916

224.6

[M+NH4]+

473.37376

231.1

[M+K]+

494.30310

215.8

[M-H]-

454.33266

222.0

[M+Na-2H]-

476.31461

216.6

[M]+

455.33939

220.6

[M]-

455.34049

220.6

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

Acetylsolasodine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe