CID 3007884

Chembl4474486

Structural Information

Molecular Formula
C25H28F3N9O
SMILES
C[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3N=C(N=N3)CCN4CCN(CC4)C5=CC=C(C=C5)F
InChI
InChI=1S/C25H28F3N9O/c1-18(25(38,15-36-17-29-16-30-36)22-7-4-20(27)14-23(22)28)37-32-24(31-33-37)8-9-34-10-12-35(13-11-34)21-5-2-19(26)3-6-21/h2-7,14,16-18,38H,8-13,15H2,1H3/t18-,25+/m0/s1
InChIKey
ICJFGDMPHBDXFG-AVRWGWEMSA-N
Compound name
(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

527.2369 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.24418 220.5
[M+Na]+ 550.22612 227.1
[M-H]- 526.22962 221.3
[M+NH4]+ 545.27072 216.1
[M+K]+ 566.20006 216.8
[M+H-H2O]+ 510.23416 203.3
[M+HCOO]- 572.23510 223.9
[M+CH3COO]- 586.25075 223.3
[M+Na-2H]- 548.21157 215.7
[M]+ 527.23635 216.4
[M]- 527.23745 216.4
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.