PubChemLite - N-(4-chlorobenzyl)-2,2-difluoro-9-(4-morpholinylmethyl)-7-oxo-2,3-dihydro-7h-[1,4]oxazino[2,3,3-ij]quinoline-6-carboxamide (C24H22ClF2N3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)(F)F

InChI

InChI=1S/C24H22ClF2N3O4/c25-17-3-1-15(2-4-17)11-28-23(32)19-13-30-14-24(26,27)34-20-10-16(9-18(21(20)30)22(19)31)12-29-5-7-33-8-6-29/h1-4,9-10,13H,5-8,11-12,14H2,(H,28,32)

InChIKey

UEQLLLQIOQUGNB-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3,3-difluoro-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-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]+	490.13396	216.4
[M+Na]+	512.11590	223.9
[M-H]-	488.11940	221.9
[M+NH4]+	507.16050	222.3
[M+K]+	528.08984	219.1
[M+H-H2O]+	472.12394	202.0
[M+HCOO]-	534.12488	220.3
[M+CH3COO]-	548.14053	222.5
[M+Na-2H]-	510.10135	218.0
[M]+	489.12613	216.6
[M]-	489.12723	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.13396

216.4

[M+Na]+

512.11590

223.9

[M-H]-

488.11940

221.9

[M+NH4]+

507.16050

222.3

[M+K]+

528.08984

219.1

[M+H-H2O]+

472.12394

202.0

[M+HCOO]-

534.12488

220.3

[M+CH3COO]-

548.14053

222.5

[M+Na-2H]-

510.10135

218.0

[M]+

489.12613

216.6

[M]-

489.12723

216.6

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

N-(4-chlorobenzyl)-2,2-difluoro-9-(4-morpholinylmethyl)-7-oxo-2,3-dihydro-7h-[1,4]oxazino[2,3,3-ij]quinoline-6-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe