CID 3007887

Chembl4468260

Structural Information

Molecular Formula
C32H35F2N9O
SMILES
C[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3N=C(N=N3)CCN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C32H35F2N9O/c1-24(32(44,21-42-23-35-22-36-42)28-13-12-27(33)20-29(28)34)43-38-30(37-39-43)14-15-40-16-18-41(19-17-40)31(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,20,22-24,31,44H,14-19,21H2,1H3/t24-,32+/m0/s1
InChIKey
UEOVHOKMOMSTPJ-NRUKRWIHSA-N
Compound name
(2R,3S)-3-[5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

599.2933 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.30058 231.6
[M+Na]+ 622.28252 234.6
[M-H]- 598.28602 235.7
[M+NH4]+ 617.32712 223.4
[M+K]+ 638.25646 223.8
[M+H-H2O]+ 582.29056 213.8
[M+HCOO]- 644.29150 233.8
[M+CH3COO]- 658.30715 232.7
[M+Na-2H]- 620.26797 226.8
[M]+ 599.29275 226.9
[M]- 599.29385 226.9
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.