PubChemLite - Denifanstat (C27H29N5O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)C4=NNC(=N4)C)C5CCC5

InChI

InChI=1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)

InChIKey

BBGOSBDSLYHMRA-UHFFFAOYSA-N

Compound name

4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile

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]+	440.24448	210.3
[M+Na]+	462.22642	219.6
[M+NH4]+	457.27102	209.4
[M+K]+	478.20036	211.8
[M-H]-	438.22992	206.7
[M+Na-2H]-	460.21187	212.5
[M]+	439.23665	208.7
[M]-	439.23775	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.24448

210.3

[M+Na]+

462.22642

219.6

[M+NH4]+

457.27102

209.4

[M+K]+

478.20036

211.8

[M-H]-

438.22992

206.7

[M+Na-2H]-

460.21187

212.5

[M]+

439.23665

208.7

[M]-

439.23775

208.7

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

Denifanstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe