PubChemLite - 8-(p-octylbenzyl)tropinium bromide mandelate (C31H44NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)O)C

InChI

InChI=1S/C31H44NO3/c1-3-4-5-6-7-9-12-24-15-17-25(18-16-24)23-32(2)27-19-20-28(32)22-29(21-27)35-31(34)30(33)26-13-10-8-11-14-26/h8,10-11,13-18,27-30,33H,3-7,9,12,19-23H2,1-2H3/q+1/t27-,28+,29?,30?,32?

InChIKey

GDPCJBDQDZKAQU-CBPARALVSA-N

Compound name

[(1R,5S)-8-methyl-8-[(4-octylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 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]+	479.33940	228.2
[M+Na]+	501.32134	227.9
[M-H]-	477.32484	232.0
[M+NH4]+	496.36594	238.0
[M+K]+	517.29528	215.7
[M+H-H2O]+	461.32938	220.3
[M+HCOO]-	523.33032	237.5
[M+CH3COO]-	537.34597	230.5
[M+Na-2H]-	499.30679	225.0
[M]+	478.33157	226.3
[M]-	478.33267	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.33940

228.2

[M+Na]+

501.32134

227.9

[M-H]-

477.32484

232.0

[M+NH4]+

496.36594

238.0

[M+K]+

517.29528

215.7

[M+H-H2O]+

461.32938

220.3

[M+HCOO]-

523.33032

237.5

[M+CH3COO]-

537.34597

230.5

[M+Na-2H]-

499.30679

225.0

[M]+

478.33157

226.3

[M]-

478.33267

226.3

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

8-(p-octylbenzyl)tropinium bromide mandelate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe