CID 67377767

Bay 87-2243

Structural Information

Molecular Formula
C26H26F3N7O2
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

compound 2d structure
2
Annotation Hits

21
References

184
Patents

525.21 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.21728 229.5
[M+Na]+ 548.19922 239.0
[M-H]- 524.20272 236.5
[M+NH4]+ 543.24382 223.3
[M+K]+ 564.17316 229.3
[M+H-H2O]+ 508.20726 214.0
[M+HCOO]- 570.20820 237.8
[M+CH3COO]- 584.22385 233.6
[M+Na-2H]- 546.18467 223.3
[M]+ 525.20945 229.3
[M]- 525.21055 229.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe