CID 3007899

(2r,3s)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C25H27Cl2F2N9O
SMILES
C[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=NN=N3)CCN4CCN(CC4)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C25H27Cl2F2N9O/c1-17(25(39,14-37-16-30-15-31-37)20-4-3-19(28)13-22(20)29)38-24(32-33-34-38)6-7-35-8-10-36(11-9-35)23-5-2-18(26)12-21(23)27/h2-5,12-13,15-17,39H,6-11,14H2,1H3/t17-,25+/m0/s1
InChIKey
WWUFMSWHOMFBOM-SSOJOUAXSA-N
Compound name
(2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-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

2
References

0
Patents

577.1684 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.17568 224.8
[M+Na]+ 600.15762 232.3
[M-H]- 576.16112 225.7
[M+NH4]+ 595.20222 220.1
[M+K]+ 616.13156 222.0
[M+H-H2O]+ 560.16566 206.7
[M+HCOO]- 622.16660 219.5
[M+CH3COO]- 636.18225 227.1
[M+Na-2H]- 598.14307 218.7
[M]+ 577.16785 224.7
[M]- 577.16895 224.7
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.