CID 3013027

Chembl4539205

Structural Information

Molecular Formula
C24H26F3N9O
SMILES
C1CN(CCN1CCC2=NN=NN2CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C5=CC=C(C=C5)F
InChI
InChI=1S/C24H26F3N9O/c25-18-1-4-20(5-2-18)34-11-9-33(10-12-34)8-7-23-30-31-32-36(23)15-24(37,14-35-17-28-16-29-35)21-6-3-19(26)13-22(21)27/h1-6,13,16-17,37H,7-12,14-15H2
InChIKey
BMTRASNUFCAJMJ-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-[5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

513.22125 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.22853 218.0
[M+Na]+ 536.21047 225.4
[M-H]- 512.21397 218.7
[M+NH4]+ 531.25507 214.3
[M+K]+ 552.18441 214.7
[M+H-H2O]+ 496.21851 200.6
[M+HCOO]- 558.21945 222.6
[M+CH3COO]- 572.23510 221.2
[M+Na-2H]- 534.19592 214.3
[M]+ 513.22070 214.0
[M]- 513.22180 214.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.