CID 3007893

Chembl4564705

Structural Information

Molecular Formula
C26H28F5N9O
SMILES
C[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=NN=N3)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F
InChI
InChI=1S/C26H28F5N9O/c1-18(25(41,15-39-17-32-16-33-39)22-6-5-20(27)14-23(22)28)40-24(34-35-36-40)7-8-37-9-11-38(12-10-37)21-4-2-3-19(13-21)26(29,30)31/h2-6,13-14,16-18,41H,7-12,15H2,1H3/t18-,25+/m0/s1
InChIKey
UXMTUWJSIYCJBD-AVRWGWEMSA-N
Compound name
(2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-1-yl]butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

577.2337 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.24098 229.3
[M+Na]+ 600.22292 235.9
[M-H]- 576.22642 228.2
[M+NH4]+ 595.26752 223.2
[M+K]+ 616.19686 225.3
[M+H-H2O]+ 560.23096 211.3
[M+HCOO]- 622.23190 228.9
[M+CH3COO]- 636.24755 230.9
[M+Na-2H]- 598.20837 224.5
[M]+ 577.23315 223.1
[M]- 577.23425 223.1
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.