PubChemLite - Schembl6697633 (C30H30ClN3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C5=CC=CC(=C5)CCO

InChI

InChI=1S/C30H30ClN3O4/c31-24-7-4-22(5-8-24)18-32-30(37)27-20-34(25-3-1-2-21(16-25)10-13-35)28-9-6-23(17-26(28)29(27)36)19-33-11-14-38-15-12-33/h1-9,16-17,20,35H,10-15,18-19H2,(H,32,37)

InChIKey

DHRCBMQSOWHOQE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(2-hydroxyethyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-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]+	532.19978	230.6
[M+Na]+	554.18172	235.2
[M-H]-	530.18522	239.2
[M+NH4]+	549.22632	231.7
[M+K]+	570.15566	228.1
[M+H-H2O]+	514.18976	216.7
[M+HCOO]-	576.19070	238.2
[M+CH3COO]-	590.20635	235.4
[M+Na-2H]-	552.16717	229.8
[M]+	531.19195	231.4
[M]-	531.19305	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.19978

230.6

[M+Na]+

554.18172

235.2

[M-H]-

530.18522

239.2

[M+NH4]+

549.22632

231.7

[M+K]+

570.15566

228.1

[M+H-H2O]+

514.18976

216.7

[M+HCOO]-

576.19070

238.2

[M+CH3COO]-

590.20635

235.4

[M+Na-2H]-

552.16717

229.8

[M]+

531.19195

231.4

[M]-

531.19305

231.4

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

Schembl6697633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe