PubChemLite - Unii-tt7pl9xfe2 (C27H32FN5O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=CC(=NC2=C1)N3CCCN(CC3)C(=O)N4CCOCC4)N)C5=CC=C(C=C5)F)OC

InChI

InChI=1S/C27H32FN5O4/c1-35-22-17-21-25(24(26(22)36-2)18-4-6-19(28)7-5-18)20(29)16-23(30-21)31-8-3-9-32(11-10-31)27(34)33-12-14-37-15-13-33/h4-7,16-17H,3,8-15H2,1-2H3,(H2,29,30)

InChIKey

IHSGHTLNHSMKII-UHFFFAOYSA-N

Compound name

[4-[4-amino-5-(4-fluorophenyl)-6,7-dimethoxyquinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone

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]+	510.25112	231.6
[M+Na]+	532.23306	241.5
[M+NH4]+	527.27766	234.6
[M+K]+	548.20700	236.3
[M-H]-	508.23656	236.4
[M+Na-2H]-	530.21851	234.6
[M]+	509.24329	234.1
[M]-	509.24439	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.25112

231.6

[M+Na]+

532.23306

241.5

[M+NH4]+

527.27766

234.6

[M+K]+

548.20700

236.3

[M-H]-

508.23656

236.4

[M+Na-2H]-

530.21851

234.6

[M]+

509.24329

234.1

[M]-

509.24439

234.1

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

Unii-tt7pl9xfe2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe