CID 16683932

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

Structural Information

Molecular Formula
C27H26F6N3O3P
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)C(F)(F)F)F
InChI
InChI=1S/C27H26F6N3O3P/c1-17(26(37,14-36-16-34-15-35-36)22-9-8-20(28)11-24(22)30)40-21-12-38-25(39-13-21)5-3-2-4-18-6-7-19(10-23(18)29)27(31,32)33/h2-11,15-17,21,25,37,40H,12-14H2,1H3/b4-2+,5-3+/t17-,21?,25?,26-,40?/m1/s1
InChIKey
SYJNQQPYTFYTDG-KFNJQILLSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.1616 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.16888 244.9
[M+Na]+ 608.15082 249.3
[M-H]- 584.15432 244.0
[M+NH4]+ 603.19542 242.1
[M+K]+ 624.12476 242.7
[M+H-H2O]+ 568.15886 225.7
[M+HCOO]- 630.15980 251.1
[M+CH3COO]- 644.17545 252.1
[M+Na-2H]- 606.13627 235.1
[M]+ 585.16105 236.9
[M]- 585.16215 236.9
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.