PubChemLite - P-chlorobenzyl-p-aminobenzoyltropinium bromide (C29H32ClN2O3)

Structural Information

Molecular Formula

SMILES

C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)N)O)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H32ClN2O3/c1-32(19-20-7-11-23(30)12-8-20)25-15-16-26(32)18-27(17-25)35-28(33)29(34,21-5-3-2-4-6-21)22-9-13-24(31)14-10-22/h2-14,25-27,34H,15-19,31H2,1H3/q+1

InChIKey

HZHYFWYOLKQPGN-UHFFFAOYSA-N

Compound name

[8-[(4-chlorophenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate

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]+	492.21742	222.7
[M+Na]+	514.19936	225.9
[M-H]-	490.20286	230.4
[M+NH4]+	509.24396	232.2
[M+K]+	530.17330	212.7
[M+H-H2O]+	474.20740	215.2
[M+HCOO]-	536.20834	229.3
[M+CH3COO]-	550.22399	229.8
[M+Na-2H]-	512.18481	224.1
[M]+	491.20959	219.5
[M]-	491.21069	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.21742

222.7

[M+Na]+

514.19936

225.9

[M-H]-

490.20286

230.4

[M+NH4]+

509.24396

232.2

[M+K]+

530.17330

212.7

[M+H-H2O]+

474.20740

215.2

[M+HCOO]-

536.20834

229.3

[M+CH3COO]-

550.22399

229.8

[M+Na-2H]-

512.18481

224.1

[M]+

491.20959

219.5

[M]-

491.21069

219.5

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

P-chlorobenzyl-p-aminobenzoyltropinium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe