PubChemLite - Belladonna total alkaloids (C34H42N2O4)

Structural Information

Molecular Formula

SMILES

CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C

InChI

InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3

InChIKey

GERIGMSHTUAXSI-UHFFFAOYSA-N

Compound name

bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate

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]+	543.32173	231.9
[M+Na]+	565.30367	231.0
[M-H]-	541.30717	238.2
[M+NH4]+	560.34827	241.6
[M+K]+	581.27761	224.7
[M+H-H2O]+	525.31171	219.6
[M+HCOO]-	587.31265	233.2
[M+CH3COO]-	601.32830	234.5
[M+Na-2H]-	563.28912	222.5
[M]+	542.31390	225.3
[M]-	542.31500	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.32173

231.9

[M+Na]+

565.30367

231.0

[M-H]-

541.30717

238.2

[M+NH4]+

560.34827

241.6

[M+K]+

581.27761

224.7

[M+H-H2O]+

525.31171

219.6

[M+HCOO]-

587.31265

233.2

[M+CH3COO]-

601.32830

234.5

[M+Na-2H]-

563.28912

222.5

[M]+

542.31390

225.3

[M]-

542.31500

225.3

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

Belladonna total alkaloids

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe