PubChemLite - Brn 0462281 (C28H39N3O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=CC(=C2C(=C1OC)C=CC(=N2)CSCC3=CC=CC=C3)OC

InChI

InChI=1S/C28H39N3O2S/c1-6-31(7-2)17-11-12-21(3)29-25-18-26(32-4)27-24(28(25)33-5)16-15-23(30-27)20-34-19-22-13-9-8-10-14-22/h8-10,13-16,18,21,29H,6-7,11-12,17,19-20H2,1-5H3

InChIKey

PUECULBPRASWBG-UHFFFAOYSA-N

Compound name

4-N-[2-(benzylsulfanylmethyl)-5,8-dimethoxyquinolin-6-yl]-1-N,1-N-diethylpentane-1,4-diamine

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]+	482.28358	221.1
[M+Na]+	504.26552	224.0
[M-H]-	480.26902	226.8
[M+NH4]+	499.31012	228.9
[M+K]+	520.23946	218.6
[M+H-H2O]+	464.27356	209.7
[M+HCOO]-	526.27450	235.7
[M+CH3COO]-	540.29015	249.6
[M+Na-2H]-	502.25097	219.7
[M]+	481.27575	229.8
[M]-	481.27685	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.28358

221.1

[M+Na]+

504.26552

224.0

[M-H]-

480.26902

226.8

[M+NH4]+

499.31012

228.9

[M+K]+

520.23946

218.6

[M+H-H2O]+

464.27356

209.7

[M+HCOO]-

526.27450

235.7

[M+CH3COO]-

540.29015

249.6

[M+Na-2H]-

502.25097

219.7

[M]+

481.27575

229.8

[M]-

481.27685

229.8

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

Brn 0462281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe