PubChemLite - Cct251236 (C32H32N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)OCCO3)NC(=O)C4=CC5=C(C=C4)N=C(C=C5)OCCN6CCCC6

InChI

InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)

InChIKey

KLHOCHQJHXNKAS-UHFFFAOYSA-N

Compound name

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-2-(2-pyrrolidin-1-ylethoxy)quinoline-6-carboxamide

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]+	553.24452	235.8
[M+Na]+	575.22646	248.4
[M+NH4]+	570.27106	240.9
[M+K]+	591.20040	242.9
[M-H]-	551.22996	246.0
[M+Na-2H]-	573.21191	241.0
[M]+	552.23669	240.3
[M]-	552.23779	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.24452

235.8

[M+Na]+

575.22646

248.4

[M+NH4]+

570.27106

240.9

[M+K]+

591.20040

242.9

[M-H]-

551.22996

246.0

[M+Na-2H]-

573.21191

241.0

[M]+

552.23669

240.3

[M]-

552.23779

240.3

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

Cct251236

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe