PubChemLite - 4-(6-bromo-2-methoxy-3-quinolyl)-3-hydroxy-n,n-dimethyl-3,4-diphenyl-butan-1-amine oxide (C28H29BrN2O3)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCC(C1=CC=CC=C1)(C(C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O)[O-]

InChI

InChI=1S/C28H29BrN2O3/c1-31(2,33)17-16-28(32,22-12-8-5-9-13-22)26(20-10-6-4-7-11-20)24-19-21-18-23(29)14-15-25(21)30-27(24)34-3/h4-15,18-19,26,32H,16-17H2,1-3H3

InChIKey

KZHPXMPXZGIBDM-UHFFFAOYSA-N

Compound name

4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-N,N-dimethyl-3,4-diphenylbutan-1-amine oxide

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]+	521.14345	222.8
[M+Na]+	543.12539	227.6
[M-H]-	519.12889	231.6
[M+NH4]+	538.16999	230.3
[M+K]+	559.09933	211.0
[M+H-H2O]+	503.13343	222.6
[M+HCOO]-	565.13437	235.2
[M+CH3COO]-	579.15002	232.7
[M+Na-2H]-	541.11084	230.1
[M]+	520.13562	240.3
[M]-	520.13672	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.14345

222.8

[M+Na]+

543.12539

227.6

[M-H]-

519.12889

231.6

[M+NH4]+

538.16999

230.3

[M+K]+

559.09933

211.0

[M+H-H2O]+

503.13343

222.6

[M+HCOO]-

565.13437

235.2

[M+CH3COO]-

579.15002

232.7

[M+Na-2H]-

541.11084

230.1

[M]+

520.13562

240.3

[M]-

520.13672

240.3

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-n,n-dimethyl-3,4-diphenyl-butan-1-amine oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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