CID 16683926

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

Structural Information

Molecular Formula
C27H27F5N3O3P
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)C(F)(F)F
InChI
InChI=1S/C27H27F5N3O3P/c1-18(26(36,15-35-17-33-16-34-35)23-11-10-21(28)12-24(23)29)39-22-13-37-25(38-14-22)5-3-2-4-19-6-8-20(9-7-19)27(30,31)32/h2-12,16-18,22,25,36,39H,13-15H2,1H3/b4-2+,5-3+/t18-,22?,25?,26-,39?/m1/s1
InChIKey
KKXPHUDYTQBHGB-AGEYBIQUSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(1E,3E)-4-[4-(trifluoromethyl)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

567.171 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.17828 240.7
[M+Na]+ 590.16022 244.1
[M-H]- 566.16372 240.7
[M+NH4]+ 585.20482 238.4
[M+K]+ 606.13416 238.0
[M+H-H2O]+ 550.16826 222.2
[M+HCOO]- 612.16920 248.0
[M+CH3COO]- 626.18485 248.3
[M+Na-2H]- 588.14567 232.2
[M]+ 567.17045 233.4
[M]- 567.17155 233.4
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.