PubChemLite - Butropium bromide (C28H38NO4)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)[C@H](CO)C4=CC=CC=C4)C

InChI

InChI=1S/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1/t23-,24+,26?,27-,29?/m1/s1

InChIKey

ALVDDLOWVXJXCD-SPRJYOCZSA-N

Compound name

[(1R,5S)-8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-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]+	453.28738	217.7
[M+Na]+	475.26932	218.6
[M-H]-	451.27282	222.2
[M+NH4]+	470.31392	228.6
[M+K]+	491.24326	207.7
[M+H-H2O]+	435.27736	210.3
[M+HCOO]-	497.27830	228.3
[M+CH3COO]-	511.29395	223.9
[M+Na-2H]-	473.25477	216.5
[M]+	452.27955	216.3
[M]-	452.28065	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.28738

217.7

[M+Na]+

475.26932

218.6

[M-H]-

451.27282

222.2

[M+NH4]+

470.31392

228.6

[M+K]+

491.24326

207.7

[M+H-H2O]+

435.27736

210.3

[M+HCOO]-

497.27830

228.3

[M+CH3COO]-

511.29395

223.9

[M+Na-2H]-

473.25477

216.5

[M]+

452.27955

216.3

[M]-

452.28065

216.3

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

Butropium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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