CID 16683929

(2r,3r)-3-[[2-[(1e,3e)-4-(4-chlorophenyl)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
C26H27ClF2N3O3P
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)Cl
InChI
InChI=1S/C26H27ClF2N3O3P/c1-18(26(33,15-32-17-30-16-31-32)23-11-10-21(28)12-24(23)29)36-22-13-34-25(35-14-22)5-3-2-4-19-6-8-20(27)9-7-19/h2-12,16-18,22,25,33,36H,13-15H2,1H3/b4-2+,5-3+/t18-,22?,25?,26-,36?/m1/s1
InChIKey
BUVXUEZZQWTRJQ-GCOGBCLFSA-N
Compound name
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chlorophenyl)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

533.14465 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.15193 232.0
[M+Na]+ 556.13387 235.9
[M-H]- 532.13737 235.6
[M+NH4]+ 551.17847 232.0
[M+K]+ 572.10781 229.4
[M+H-H2O]+ 516.14191 215.7
[M+HCOO]- 578.14285 239.8
[M+CH3COO]- 592.15850 241.2
[M+Na-2H]- 554.11932 223.7
[M]+ 533.14410 230.5
[M]- 533.14520 230.5
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.