PubChemLite - Schembl13488510 (C35H35BrN2O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCCN4CCCC4)(C5=CC6=CC=CC=C6C=C5)O

InChI

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

InChIKey

SLASHECENDTTPL-UHFFFAOYSA-N

Compound name

1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-5-pyrrolidin-1-ylpentan-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	246.3
[M+Na]+	617.17742	251.2
[M-H]-	593.18092	257.0
[M+NH4]+	612.22202	252.1
[M+K]+	633.15136	237.9
[M+H-H2O]+	577.18546	240.9
[M+HCOO]-	639.18640	255.3
[M+CH3COO]-	653.20205	251.9
[M+Na-2H]-	615.16287	245.8
[M]+	594.18765	263.1
[M]-	594.18875	263.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.19548

246.3

[M+Na]+

617.17742

251.2

[M-H]-

593.18092

257.0

[M+NH4]+

612.22202

252.1

[M+K]+

633.15136

237.9

[M+H-H2O]+

577.18546

240.9

[M+HCOO]-

639.18640

255.3

[M+CH3COO]-

653.20205

251.9

[M+Na-2H]-

615.16287

245.8

[M]+

594.18765

263.1

[M]-

594.18875

263.1

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

Schembl13488510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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