PubChemLite - 3-quinolineethanol, 6-bromo-.alpha.-[2-(dimethylnitroryl)ethyl]-2-methoxy-.alpha.-1-naphthalenyl-.beta.-phenyl- (C32H31BrN2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H31BrN2O3/c1-35(2,37)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)38-3/h4-17,20-21,30,36H,18-19H2,1-3H3

InChIKey

BWHLHPPMVFJCDP-UHFFFAOYSA-N

Compound name

4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-N,N-dimethyl-3-naphthalen-1-yl-4-phenylbutan-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]+	571.15908	237.9
[M+Na]+	593.14102	242.8
[M-H]-	569.14452	247.3
[M+NH4]+	588.18562	244.0
[M+K]+	609.11496	226.2
[M+H-H2O]+	553.14906	236.4
[M+HCOO]-	615.15000	249.2
[M+CH3COO]-	629.16565	242.3
[M+Na-2H]-	591.12647	245.7
[M]+	570.15125	256.2
[M]-	570.15235	256.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.15908

237.9

[M+Na]+

593.14102

242.8

[M-H]-

569.14452

247.3

[M+NH4]+

588.18562

244.0

[M+K]+

609.11496

226.2

[M+H-H2O]+

553.14906

236.4

[M+HCOO]-

615.15000

249.2

[M+CH3COO]-

629.16565

242.3

[M+Na-2H]-

591.12647

245.7

[M]+

570.15125

256.2

[M]-

570.15235

256.2

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

3-quinolineethanol, 6-bromo-.alpha.-[2-(dimethylnitroryl)ethyl]-2-methoxy-.alpha.-1-naphthalenyl-.beta.-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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