PubChemLite - Wr268648 (C29H41N3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)CCCCCOC2=C(C=C(C3=NC=CC(=C23)C)NC(C)CCCN)OC

InChI

InChI=1S/C29H41N3O2/c1-20-11-9-12-21(2)24(20)14-7-6-8-18-34-29-26(33-5)19-25(32-23(4)13-10-16-30)28-27(29)22(3)15-17-31-28/h9,11-12,15,17,19,23,32H,6-8,10,13-14,16,18,30H2,1-5H3

InChIKey

KKTKDAFNGGNVLM-UHFFFAOYSA-N

Compound name

4-N-[5-[5-(2,6-dimethylphenyl)pentoxy]-6-methoxy-4-methylquinolin-8-yl]pentane-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]+	464.32718	223.5
[M+Na]+	486.30912	227.7
[M-H]-	462.31262	228.2
[M+NH4]+	481.35372	231.2
[M+K]+	502.28306	221.6
[M+H-H2O]+	446.31716	212.1
[M+HCOO]-	508.31810	241.5
[M+CH3COO]-	522.33375	248.3
[M+Na-2H]-	484.29457	221.1
[M]+	463.31935	228.9
[M]-	463.32045	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.32718

223.5

[M+Na]+

486.30912

227.7

[M-H]-

462.31262

228.2

[M+NH4]+

481.35372

231.2

[M+K]+

502.28306

221.6

[M+H-H2O]+

446.31716

212.1

[M+HCOO]-

508.31810

241.5

[M+CH3COO]-

522.33375

248.3

[M+Na-2H]-

484.29457

221.1

[M]+

463.31935

228.9

[M]-

463.32045

228.9

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

Wr268648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe