PubChemLite - 1257628-77-5 (C29H27F3N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4

InChI

InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)

InChIKey

TZKBVRDEOITLRB-UHFFFAOYSA-N

Compound name

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]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]+	533.22713	227.1
[M+Na]+	555.20907	237.9
[M+NH4]+	550.25367	226.3
[M+K]+	571.18301	228.8
[M-H]-	531.21257	219.5
[M+Na-2H]-	553.19452	228.3
[M]+	532.21930	225.5
[M]-	532.22040	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.22713

227.1

[M+Na]+

555.20907

237.9

[M+NH4]+

550.25367

226.3

[M+K]+

571.18301

228.8

[M-H]-

531.21257

219.5

[M+Na-2H]-

553.19452

228.3

[M]+

532.21930

225.5

[M]-

532.22040

225.5

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

1257628-77-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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