PubChemLite - Schembl6700275 (C32H30ClN3O4)

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)C#CCCO

InChI

InChI=1S/C32H30ClN3O4/c33-26-10-7-24(8-11-26)20-34-32(39)29-22-36(27-6-3-5-23(18-27)4-1-2-15-37)30-12-9-25(19-28(30)31(29)38)21-35-13-16-40-17-14-35/h3,5-12,18-19,22,37H,2,13-17,20-21H2,(H,34,39)

InChIKey

SIWAOLCSYGPNDB-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybut-1-ynyl)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]+	556.19978	237.5
[M+Na]+	578.18172	244.8
[M-H]-	554.18522	241.3
[M+NH4]+	573.22632	236.7
[M+K]+	594.15566	232.9
[M+H-H2O]+	538.18976	218.1
[M+HCOO]-	600.19070	239.6
[M+CH3COO]-	614.20635	239.7
[M+Na-2H]-	576.16717	233.9
[M]+	555.19195	231.6
[M]-	555.19305	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.19978

237.5

[M+Na]+

578.18172

244.8

[M-H]-

554.18522

241.3

[M+NH4]+

573.22632

236.7

[M+K]+

594.15566

232.9

[M+H-H2O]+

538.18976

218.1

[M+HCOO]-

600.19070

239.6

[M+CH3COO]-

614.20635

239.7

[M+Na-2H]-

576.16717

233.9

[M]+

555.19195

231.6

[M]-

555.19305

231.6

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

Schembl6700275

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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