PubChemLite - (1r*,2s*)-1-(6-bromo-2-methoxy-quinolin-3-yl)-2-naphthalen-1-yl-1-phenyl-4-piperidin-1-yl-butan-2-ol (C35H35BrN2O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCN4CCCCC4)(C5=CC=CC6=CC=CC=C65)O

InChI

InChI=1S/C35H35BrN2O2/c1-40-34-30(24-27-23-28(36)17-18-32(27)37-34)33(26-12-4-2-5-13-26)35(39,19-22-38-20-8-3-9-21-38)31-16-10-14-25-11-6-7-15-29(25)31/h2,4-7,10-18,23-24,33,39H,3,8-9,19-22H2,1H3

InChIKey

RRHRSHYCFNVTKV-UHFFFAOYSA-N

Compound name

1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenyl-4-piperidin-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]+	595.19548	244.8
[M+Na]+	617.17742	248.4
[M-H]-	593.18092	254.1
[M+NH4]+	612.22202	248.3
[M+K]+	633.15136	235.1
[M+H-H2O]+	577.18546	237.8
[M+HCOO]-	639.18640	251.2
[M+CH3COO]-	653.20205	249.3
[M+Na-2H]-	615.16287	246.3
[M]+	594.18765	259.0
[M]-	594.18875	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.19548

244.8

[M+Na]+

617.17742

248.4

[M-H]-

593.18092

254.1

[M+NH4]+

612.22202

248.3

[M+K]+

633.15136

235.1

[M+H-H2O]+

577.18546

237.8

[M+HCOO]-

639.18640

251.2

[M+CH3COO]-

653.20205

249.3

[M+Na-2H]-

615.16287

246.3

[M]+

594.18765

259.0

[M]-

594.18875

259.0

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

(1r,2s)-1-(6-bromo-2-methoxy-quinolin-3-yl)-2-naphthalen-1-yl-1-phenyl-4-piperidin-1-yl-butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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