PubChemLite - Bay 87-2243 (C26H26F3N7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1CC2=CC(=NC=C2)N3CCN(CC3)C4CC4)C5=NC(=NO5)C6=CC=C(C=C6)OC(F)(F)F

InChI

InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3

InChIKey

CDJNNOJINJAXPV-UHFFFAOYSA-N

Compound name

5-[1-[[2-(4-cyclopropylpiperazin-1-yl)pyridin-4-yl]methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

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]+	526.21728	225.7
[M+Na]+	548.19922	237.7
[M+NH4]+	543.24382	228.0
[M+K]+	564.17316	236.6
[M-H]-	524.20272	233.9
[M+Na-2H]-	546.18467	233.4
[M]+	525.20945	230.4
[M]-	525.21055	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.21728

225.7

[M+Na]+

548.19922

237.7

[M+NH4]+

543.24382

228.0

[M+K]+

564.17316

236.6

[M-H]-

524.20272

233.9

[M+Na-2H]-

546.18467

233.4

[M]+

525.20945

230.4

[M]-

525.21055

230.4

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

Bay 87-2243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe