PubChemLite - [4-(6-bromo-2-methoxy-3-quinolyl)-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-trimethyl-ammonium (C33H34BrN2O2)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O

InChI

InChI=1S/C33H34BrN2O2/c1-36(2,3)20-19-33(37,29-16-10-14-23-11-8-9-15-27(23)29)31(24-12-6-5-7-13-24)28-22-25-21-26(34)17-18-30(25)35-32(28)38-4/h5-18,21-22,31,37H,19-20H2,1-4H3/q+1

InChIKey

JIIBCGCYODMFSZ-UHFFFAOYSA-N

Compound name

[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium

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]+	570.18764	243.4
[M+Na]+	592.16958	249.3
[M-H]-	568.17308	254.1
[M+NH4]+	587.21418	250.5
[M+K]+	608.14352	231.7
[M+H-H2O]+	552.17762	240.0
[M+HCOO]-	614.17856	254.9
[M+CH3COO]-	628.19421	245.7
[M+Na-2H]-	590.15503	250.5
[M]+	569.17981	262.9
[M]-	569.18091	262.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.18764

243.4

[M+Na]+

592.16958

249.3

[M-H]-

568.17308

254.1

[M+NH4]+

587.21418

250.5

[M+K]+

608.14352

231.7

[M+H-H2O]+

552.17762

240.0

[M+HCOO]-

614.17856

254.9

[M+CH3COO]-

628.19421

245.7

[M+Na-2H]-

590.15503

250.5

[M]+

569.17981

262.9

[M]-

569.18091

262.9

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

[4-(6-bromo-2-methoxy-3-quinolyl)-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-trimethyl-ammonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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