PubChemLite - Schembl12167640 (C37H40N2O3)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)OC3=CC=CC4=C3N(CCC4)C(=O)C5=CC=C(C=C5)CCCC

InChI

InChI=1S/C37H40N2O3/c1-3-5-9-27-14-18-30(19-15-27)36(40)38-32-22-24-33(25-23-32)42-34-13-7-11-29-12-8-26-39(35(29)34)37(41)31-20-16-28(17-21-31)10-6-4-2/h7,11,13-25H,3-6,8-10,12,26H2,1-2H3,(H,38,40)

InChIKey

GROQUMOXELPDDQ-UHFFFAOYSA-N

Compound name

4-butyl-N-[4-[[1-(4-butylbenzoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]phenyl]benzamide

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]+	561.31118	244.6
[M+Na]+	583.29312	245.1
[M-H]-	559.29662	253.8
[M+NH4]+	578.33772	246.2
[M+K]+	599.26706	237.5
[M+H-H2O]+	543.30116	229.6
[M+HCOO]-	605.30210	257.9
[M+CH3COO]-	619.31775	258.3
[M+Na-2H]-	581.27857	240.9
[M]+	560.30335	243.9
[M]-	560.30445	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.31118

244.6

[M+Na]+

583.29312

245.1

[M-H]-

559.29662

253.8

[M+NH4]+

578.33772

246.2

[M+K]+

599.26706

237.5

[M+H-H2O]+

543.30116

229.6

[M+HCOO]-

605.30210

257.9

[M+CH3COO]-

619.31775

258.3

[M+Na-2H]-

581.27857

240.9

[M]+

560.30335

243.9

[M]-

560.30445

243.9

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

Schembl12167640

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe