PubChemLite - Taladegib (C26H24F4N6O)

Structural Information

Molecular Formula

SMILES

CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F

InChI

InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3

InChIKey

SZBGQDXLNMELTB-UHFFFAOYSA-N

Compound name

4-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)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]+	513.20204	224.5
[M+Na]+	535.18398	232.4
[M-H]-	511.18748	228.2
[M+NH4]+	530.22858	226.3
[M+K]+	551.15792	223.4
[M+H-H2O]+	495.19202	207.1
[M+HCOO]-	557.19296	232.5
[M+CH3COO]-	571.20861	229.3
[M+Na-2H]-	533.16943	221.9
[M]+	512.19421	219.9
[M]-	512.19531	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.20204

224.5

[M+Na]+

535.18398

232.4

[M-H]-

511.18748

228.2

[M+NH4]+

530.22858

226.3

[M+K]+

551.15792

223.4

[M+H-H2O]+

495.19202

207.1

[M+HCOO]-

557.19296

232.5

[M+CH3COO]-

571.20861

229.3

[M+Na-2H]-

533.16943

221.9

[M]+

512.19421

219.9

[M]-

512.19531

219.9

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

Taladegib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe