CID 16683931

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

Structural Information

Molecular Formula
C26H26ClF3N3O3P
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)PC3COC(OC3)/C=C/C=C/C4=C(C=C(C=C4)Cl)F
InChI
InChI=1S/C26H26ClF3N3O3P/c1-17(26(34,14-33-16-31-15-32-33)22-9-8-20(28)11-24(22)30)37-21-12-35-25(36-13-21)5-3-2-4-18-6-7-19(27)10-23(18)29/h2-11,15-17,21,25,34,37H,12-14H2,1H3/b4-2+,5-3+/t17-,21?,25?,26-,37?/m1/s1
InChIKey
LFQRXRQTVFIVHJ-WNNHLHIHSA-N
Compound name
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chloro-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.13525 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.14253 235.6
[M+Na]+ 574.12447 240.5
[M-H]- 550.12797 238.3
[M+NH4]+ 569.16907 235.1
[M+K]+ 590.09841 233.6
[M+H-H2O]+ 534.13251 218.6
[M+HCOO]- 596.13345 242.4
[M+CH3COO]- 610.14910 245.0
[M+Na-2H]- 572.10992 226.1
[M]+ 551.13470 233.7
[M]- 551.13580 233.7
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.