CID 3013012

Chembl4590191

Structural Information

Molecular Formula
C25H29F2N9O
SMILES
C1CN(CCN1CCC2=NN(N=N2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)CC5=CC=CC=C5
InChI
InChI=1S/C25H29F2N9O/c26-21-6-7-22(23(27)14-21)25(37,16-35-19-28-18-29-35)17-36-31-24(30-32-36)8-9-33-10-12-34(13-11-33)15-20-4-2-1-3-5-20/h1-7,14,18-19,37H,8-13,15-17H2
InChIKey
FYBAMDQMQAIVMC-UHFFFAOYSA-N
Compound name
1-[5-[2-(4-benzylpiperazin-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

509.2463 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.25358 217.6
[M+Na]+ 532.23552 223.6
[M-H]- 508.23902 218.9
[M+NH4]+ 527.28012 213.7
[M+K]+ 548.20946 213.3
[M+H-H2O]+ 492.24356 200.5
[M+HCOO]- 554.24450 222.8
[M+CH3COO]- 568.26015 220.6
[M+Na-2H]- 530.22097 214.7
[M]+ 509.24575 214.2
[M]- 509.24685 214.2
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.