PubChemLite - Schembl6799965 (C33H39ClN4O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN3CCCCC3CCO)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C33H39ClN4O4/c1-36-23-30(33(41)35-21-24-7-9-27(34)10-8-24)32(40)29-20-25(22-37-14-17-42-18-15-37)19-26(31(29)36)5-4-13-38-12-3-2-6-28(38)11-16-39/h7-10,19-20,23,28,39H,2-3,6,11-18,21-22H2,1H3,(H,35,41)

InChIKey

QYGAFRCYZAFZAH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-1-ynyl]-1-methyl-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]+	591.27328	241.6
[M+Na]+	613.25522	246.4
[M-H]-	589.25872	243.3
[M+NH4]+	608.29982	238.4
[M+K]+	629.22916	234.9
[M+H-H2O]+	573.26326	221.5
[M+HCOO]-	635.26420	238.5
[M+CH3COO]-	649.27985	241.9
[M+Na-2H]-	611.24067	235.0
[M]+	590.26545	233.2
[M]-	590.26655	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.27328

241.6

[M+Na]+

613.25522

246.4

[M-H]-

589.25872

243.3

[M+NH4]+

608.29982

238.4

[M+K]+

629.22916

234.9

[M+H-H2O]+

573.26326

221.5

[M+HCOO]-

635.26420

238.5

[M+CH3COO]-

649.27985

241.9

[M+Na-2H]-

611.24067

235.0

[M]+

590.26545

233.2

[M]-

590.26655

233.2

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

Schembl6799965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe