CID 6481117

4-[(1e,3e)-4-[5-[(2s,3r)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluoro-benzonitrile

Structural Information

Molecular Formula
C28H27F3N4O3
SMILES
C[C@@H](CC1COC(OC1)/C=C/C=C/C2=C(C=C(C=C2)C#N)F)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C28H27F3N4O3/c1-19(28(36,16-35-18-33-17-34-35)24-9-8-23(29)12-26(24)31)10-21-14-37-27(38-15-21)5-3-2-4-22-7-6-20(13-32)11-25(22)30/h2-9,11-12,17-19,21,27,36H,10,14-16H2,1H3/b4-2+,5-3+/t19-,21?,27?,28+/m0/s1
InChIKey
NFKLKAIDLIVGFO-RCYAROCZSA-N
Compound name
4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.20355 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.21083 222.0
[M+Na]+ 547.19277 228.4
[M-H]- 523.19627 222.4
[M+NH4]+ 542.23737 220.3
[M+K]+ 563.16671 220.0
[M+H-H2O]+ 507.20081 200.5
[M+HCOO]- 569.20175 225.5
[M+CH3COO]- 583.21740 247.7
[M+Na-2H]- 545.17822 216.3
[M]+ 524.20300 212.5
[M]- 524.20410 212.5
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.