PubChemLite - Schembl6694680 (C30H37ClN4O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCOCCN2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H37ClN4O5/c31-25-4-1-23(2-5-25)20-32-30(37)27-22-35(12-18-40-15-9-33-7-13-38-14-8-33)28-6-3-24(19-26(28)29(27)36)21-34-10-16-39-17-11-34/h1-6,19,22H,7-18,20-21H2,(H,32,37)

InChIKey

RTTTUUVXGVIGGD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(2-morpholin-4-ylethoxy)ethyl]-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]+	569.25252	239.2
[M+Na]+	591.23446	240.1
[M-H]-	567.23796	246.6
[M+NH4]+	586.27906	236.0
[M+K]+	607.20840	235.6
[M+H-H2O]+	551.24250	223.5
[M+HCOO]-	613.24344	241.7
[M+CH3COO]-	627.25909	241.7
[M+Na-2H]-	589.21991	236.9
[M]+	568.24469	239.2
[M]-	568.24579	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.25252

239.2

[M+Na]+

591.23446

240.1

[M-H]-

567.23796

246.6

[M+NH4]+

586.27906

236.0

[M+K]+

607.20840

235.6

[M+H-H2O]+

551.24250

223.5

[M+HCOO]-

613.24344

241.7

[M+CH3COO]-

627.25909

241.7

[M+Na-2H]-

589.21991

236.9

[M]+

568.24469

239.2

[M]-

568.24579

239.2

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

Schembl6694680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe