PubChemLite - Schembl6795809 (C32H39ClN4O4)

Structural Information

Molecular Formula

SMILES

CCCCN(CCO)CC#CC1=C2C(=CC(=C1)CN3CCOCC3)C(=O)C(=CN2C)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C32H39ClN4O4/c1-3-4-11-36(13-16-38)12-5-6-26-19-25(22-37-14-17-41-18-15-37)20-28-30(26)35(2)23-29(31(28)39)32(40)34-21-24-7-9-27(33)10-8-24/h7-10,19-20,23,38H,3-4,11-18,21-22H2,1-2H3,(H,34,40)

InChIKey

SMIJBCNUGPFFIO-UHFFFAOYSA-N

Compound name

8-[3-[butyl(2-hydroxyethyl)amino]prop-1-ynyl]-N-[(4-chlorophenyl)methyl]-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]+	579.27328	241.7
[M+Na]+	601.25522	246.9
[M-H]-	577.25872	244.1
[M+NH4]+	596.29982	241.1
[M+K]+	617.22916	237.6
[M+H-H2O]+	561.26326	223.2
[M+HCOO]-	623.26420	244.5
[M+CH3COO]-	637.27985	260.9
[M+Na-2H]-	599.24067	236.8
[M]+	578.26545	239.0
[M]-	578.26655	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.27328

241.7

[M+Na]+

601.25522

246.9

[M-H]-

577.25872

244.1

[M+NH4]+

596.29982

241.1

[M+K]+

617.22916

237.6

[M+H-H2O]+

561.26326

223.2

[M+HCOO]-

623.26420

244.5

[M+CH3COO]-

637.27985

260.9

[M+Na-2H]-

599.24067

236.8

[M]+

578.26545

239.0

[M]-

578.26655

239.0

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

Schembl6795809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe