PubChemLite - Schembl6699871 (C32H33ClN4O4)

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=C(C=C5)N6CCOCC6

InChI

InChI=1S/C32H33ClN4O4/c33-25-4-1-23(2-5-25)20-34-32(39)29-22-37(27-8-6-26(7-9-27)36-13-17-41-18-14-36)30-10-3-24(19-28(30)31(29)38)21-35-11-15-40-16-12-35/h1-10,19,22H,11-18,20-21H2,(H,34,39)

InChIKey

MXWQTWRUOQRNPU-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-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]+	573.22634	241.3
[M+Na]+	595.20828	243.6
[M-H]-	571.21178	251.8
[M+NH4]+	590.25288	237.4
[M+K]+	611.18222	237.8
[M+H-H2O]+	555.21632	224.4
[M+HCOO]-	617.21726	243.8
[M+CH3COO]-	631.23291	244.0
[M+Na-2H]-	593.19373	238.8
[M]+	572.21851	238.2
[M]-	572.21961	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.22634

241.3

[M+Na]+

595.20828

243.6

[M-H]-

571.21178

251.8

[M+NH4]+

590.25288

237.4

[M+K]+

611.18222

237.8

[M+H-H2O]+

555.21632

224.4

[M+HCOO]-

617.21726

243.8

[M+CH3COO]-

631.23291

244.0

[M+Na-2H]-

593.19373

238.8

[M]+

572.21851

238.2

[M]-

572.21961

238.2

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

Schembl6699871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe