PubChemLite - Syha1815 (C27H25F4N5O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3)C#CC4=C(N=CC=C4)N)F)C(F)(F)F

InChI

InChI=1S/C27H25F4N5O/c1-35-9-11-36(12-10-35)17-20-6-7-23(16-24(20)27(29,30)31)34-26(37)21-13-18(14-22(28)15-21)4-5-19-3-2-8-33-25(19)32/h2-3,6-8,13-16H,9-12,17H2,1H3,(H2,32,33)(H,34,37)

InChIKey

WISITWBCCMMQHU-UHFFFAOYSA-N

Compound name

3-[2-(2-aminopyridin-3-yl)ethynyl]-5-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

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]+	512.20680	223.2
[M+Na]+	534.18874	229.8
[M-H]-	510.19224	221.1
[M+NH4]+	529.23334	222.6
[M+K]+	550.16268	218.5
[M+H-H2O]+	494.19678	200.8
[M+HCOO]-	556.19772	226.6
[M+CH3COO]-	570.21337	248.2
[M+Na-2H]-	532.17419	218.1
[M]+	511.19897	207.6
[M]-	511.20007	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.20680

223.2

[M+Na]+

534.18874

229.8

[M-H]-

510.19224

221.1

[M+NH4]+

529.23334

222.6

[M+K]+

550.16268

218.5

[M+H-H2O]+

494.19678

200.8

[M+HCOO]-

556.19772

226.6

[M+CH3COO]-

570.21337

248.2

[M+Na-2H]-

532.17419

218.1

[M]+

511.19897

207.6

[M]-

511.20007

207.6

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

Syha1815

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe