CID 16683927

(2r,3r)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(1e,3e)-4-[4-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]butan-2-ol

Structural Information

Molecular Formula
C27H27F5N3O4P
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)PC3COC(OC3)/C=C/C=C/C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C27H27F5N3O4P/c1-18(26(36,15-35-17-33-16-34-35)23-11-8-20(28)12-24(23)29)40-22-13-37-25(38-14-22)5-3-2-4-19-6-9-21(10-7-19)39-27(30,31)32/h2-12,16-18,22,25,36,40H,13-15H2,1H3/b4-2+,5-3+/t18-,22?,25?,26-,40?/m1/s1
InChIKey
IDAKGIGXJXUVEQ-UPOYPHPFSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(1E,3E)-4-[4-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.16595 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.17323 242.6
[M+Na]+ 606.15517 245.6
[M-H]- 582.15867 242.6
[M+NH4]+ 601.19977 239.4
[M+K]+ 622.12911 240.3
[M+H-H2O]+ 566.16321 224.0
[M+HCOO]- 628.16415 250.0
[M+CH3COO]- 642.17980 250.4
[M+Na-2H]- 604.14062 234.5
[M]+ 583.16540 236.6
[M]- 583.16650 236.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.