CID 16683933

4-[(1e,3e)-4-[5-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]phosphanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluoro-benzonitrile

Structural Information

Molecular Formula
C27H26F3N4O3P
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#N)F
InChI
InChI=1S/C27H26F3N4O3P/c1-18(27(35,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35,38H,13-15H2,1H3/b4-2+,5-3+/t18-,22?,26?,27-,38?/m1/s1
InChIKey
OYSUEYQHEPYTDY-HNXJMZDVSA-N
Compound name
4-[(1E,3E)-4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.16943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.17671 221.4
[M+Na]+ 565.15865 226.9
[M-H]- 541.16215 220.7
[M+NH4]+ 560.20325 219.4
[M+K]+ 581.13259 219.4
[M+H-H2O]+ 525.16669 197.9
[M+HCOO]- 587.16763 229.5
[M+CH3COO]- 601.18328 251.1
[M+Na-2H]- 563.14410 213.0
[M]+ 542.16888 211.8
[M]- 542.16998 211.8
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.