630124-46-8 (C26H30F3N7O2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC)C(F)(F)F

InChI

InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)

InChIKey

ODPGGGTTYSGTGO-UHFFFAOYSA-N

Compound name

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea

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]+	530.248606	227.2
[M+Na]+	552.230548	230.2
[M-H]-	528.234054	229.8
[M+NH4]+	547.275153	225.5
[M+K]+	568.204488	222.4
[M+H-H2O]+	512.238590	210.2
[M+HCOO]-	574.239531	237.8
[M+CH3COO]-	588.255181	253.0
[M+Na-2H]-	550.215996	228.3
[M]+	529.24078142	220.5
[M]-	529.24187858	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.248606

227.2

[M+Na]+

552.230548

230.2

[M-H]-

528.234054

229.8

[M+NH4]+

547.275153

225.5

[M+K]+

568.204488

222.4

[M+H-H2O]+

512.238590

210.2

[M+HCOO]-

574.239531

237.8

[M+CH3COO]-

588.255181

253.0

[M+Na-2H]-

550.215996

228.3

[M]+

529.24078142

220.5

[M]-

529.24187858

220.5

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

630124-46-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe