PubChemLite - 8-(p-pentylbenzyl)atropinium bromide (C29H40NO3)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C

InChI

InChI=1S/C29H40NO3/c1-3-4-6-9-22-12-14-23(15-13-22)20-30(2)25-16-17-26(30)19-27(18-25)33-29(32)28(21-31)24-10-7-5-8-11-24/h5,7-8,10-15,25-28,31H,3-4,6,9,16-21H2,1-2H3/q+1/t25-,26+,27?,28?,30?

InChIKey

IAOQKBVUVOSNII-PYGHXVIVSA-N

Compound name

[(1S,5R)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-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]+	451.30808	219.3
[M+Na]+	473.29002	220.0
[M-H]-	449.29352	223.6
[M+NH4]+	468.33462	230.4
[M+K]+	489.26396	208.1
[M+H-H2O]+	433.29806	211.8
[M+HCOO]-	495.29900	229.4
[M+CH3COO]-	509.31465	224.8
[M+Na-2H]-	471.27547	217.2
[M]+	450.30025	216.8
[M]-	450.30135	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.30808

219.3

[M+Na]+

473.29002

220.0

[M-H]-

449.29352

223.6

[M+NH4]+

468.33462

230.4

[M+K]+

489.26396

208.1

[M+H-H2O]+

433.29806

211.8

[M+HCOO]-

495.29900

229.4

[M+CH3COO]-

509.31465

224.8

[M+Na-2H]-

471.27547

217.2

[M]+

450.30025

216.8

[M]-

450.30135

216.8

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

8-(p-pentylbenzyl)atropinium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe