PubChemLite - N,4-biphenylyl-methyl-o-acetyl-atropiniumbromid [german] (C32H36NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)[N+]3(C)CC4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C32H36NO4/c1-23(34)36-22-31(27-11-7-4-8-12-27)32(35)37-30-19-28-17-18-29(20-30)33(28,2)21-24-13-15-26(16-14-24)25-9-5-3-6-10-25/h3-16,28-31H,17-22H2,1-2H3/q+1

InChIKey

GNBHADNLHYHFIN-UHFFFAOYSA-N

Compound name

[8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-acetyloxy-2-phenylpropanoate

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]+	499.27171	229.9
[M+Na]+	521.25365	230.2
[M-H]-	497.25715	238.5
[M+NH4]+	516.29825	238.4
[M+K]+	537.22759	219.2
[M+H-H2O]+	481.26169	220.3
[M+HCOO]-	543.26263	240.7
[M+CH3COO]-	557.27828	233.4
[M+Na-2H]-	519.23910	227.5
[M]+	498.26388	227.2
[M]-	498.26498	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.27171

229.9

[M+Na]+

521.25365

230.2

[M-H]-

497.25715

238.5

[M+NH4]+

516.29825

238.4

[M+K]+

537.22759

219.2

[M+H-H2O]+

481.26169

220.3

[M+HCOO]-

543.26263

240.7

[M+CH3COO]-

557.27828

233.4

[M+Na-2H]-

519.23910

227.5

[M]+

498.26388

227.2

[M]-

498.26498

227.2

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

N,4-biphenylyl-methyl-o-acetyl-atropiniumbromid [german]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe