CID 3013011

Chembl4436210

Structural Information

Molecular Formula
C24H26ClF2N9O
SMILES
C1CN(CCN1CCC2=NN(N=N2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H26ClF2N9O/c25-18-1-4-20(5-2-18)34-11-9-33(10-12-34)8-7-23-30-32-36(31-23)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
QCJDYCRJNWNFNA-UHFFFAOYSA-N
Compound name
1-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

529.1917 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.19898 219.5
[M+Na]+ 552.18092 227.1
[M-H]- 528.18442 220.8
[M+NH4]+ 547.22552 215.8
[M+K]+ 568.15486 216.3
[M+H-H2O]+ 512.18896 201.8
[M+HCOO]- 574.18990 220.3
[M+CH3COO]- 588.20555 222.7
[M+Na-2H]- 550.16637 215.7
[M]+ 529.19115 218.0
[M]- 529.19225 218.0
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.