PubChemLite - 1-(6-bromo-2-methoxy-3-quinolyl)-2-(6-bromo-2-naphthyl)-1-phenyl-4-pyrrolidin-1-yl-butan-2-ol (C34H32Br2N2O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCN4CCCC4)(C5=CC6=C(C=C5)C=C(C=C6)Br)O

InChI

InChI=1S/C34H32Br2N2O2/c1-40-33-30(22-26-21-29(36)13-14-31(26)37-33)32(23-7-3-2-4-8-23)34(39,15-18-38-16-5-6-17-38)27-11-9-25-20-28(35)12-10-24(25)19-27/h2-4,7-14,19-22,32,39H,5-6,15-18H2,1H3

InChIKey

DLLYKLUMVOBRIT-UHFFFAOYSA-N

Compound name

1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6-bromonaphthalen-2-yl)-1-phenyl-4-pyrrolidin-1-ylbutan-2-ol

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]+	659.09035	238.2
[M+Na]+	681.07229	242.6
[M-H]-	657.07579	248.4
[M+NH4]+	676.11689	244.4
[M+K]+	697.04623	228.9
[M+H-H2O]+	641.08033	243.2
[M+HCOO]-	703.08127	244.1
[M+CH3COO]-	717.09692	243.9
[M+Na-2H]-	679.05774	237.3
[M]+	658.08252	270.2
[M]-	658.08362	270.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.09035

238.2

[M+Na]+

681.07229

242.6

[M-H]-

657.07579

248.4

[M+NH4]+

676.11689

244.4

[M+K]+

697.04623

228.9

[M+H-H2O]+

641.08033

243.2

[M+HCOO]-

703.08127

244.1

[M+CH3COO]-

717.09692

243.9

[M+Na-2H]-

679.05774

237.3

[M]+

658.08252

270.2

[M]-

658.08362

270.2

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

1-(6-bromo-2-methoxy-3-quinolyl)-2-(6-bromo-2-naphthyl)-1-phenyl-4-pyrrolidin-1-yl-butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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