1693734-80-3 (C32H32FN5O4)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=NC3=C(C=C2)C=C(C=C3)C(=O)NC4=C(C=CC(=C4)NC(=O)C5=CC6=C(C=C5)OCCO6)F

InChI

InChI=1S/C32H32FN5O4/c1-2-37-11-13-38(14-12-37)20-25-6-3-21-17-22(4-9-27(21)34-25)32(40)36-28-19-24(7-8-26(28)33)35-31(39)23-5-10-29-30(18-23)42-16-15-41-29/h3-10,17-19H,2,11-16,20H2,1H3,(H,35,39)(H,36,40)

InChIKey

UBALMDIKIGDHJW-UHFFFAOYSA-N

Compound name

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-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]+	570.25112	239.6
[M+Na]+	592.23306	241.2
[M-H]-	568.23656	247.3
[M+NH4]+	587.27766	235.9
[M+K]+	608.20700	236.3
[M+H-H2O]+	552.24110	222.6
[M+HCOO]-	614.24204	245.6
[M+CH3COO]-	628.25769	241.9
[M+Na-2H]-	590.21851	239.0
[M]+	569.24329	234.8
[M]-	569.24439	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.25112

239.6

[M+Na]+

592.23306

241.2

[M-H]-

568.23656

247.3

[M+NH4]+

587.27766

235.9

[M+K]+

608.20700

236.3

[M+H-H2O]+

552.24110

222.6

[M+HCOO]-

614.24204

245.6

[M+CH3COO]-

628.25769

241.9

[M+Na-2H]-

590.21851

239.0

[M]+

569.24329

234.8

[M]-

569.24439

234.8

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

1693734-80-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe