CID 16683930

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

Structural Information

Molecular Formula
C26H26F4N3O3P
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)F)F
InChI
InChI=1S/C26H26F4N3O3P/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
ISSUEHIKAWWCCF-WNNHLHIHSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-(2,4-difluorophenyl)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

535.1648 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.17208 234.4
[M+Na]+ 558.15402 238.7
[M-H]- 534.15752 235.8
[M+NH4]+ 553.19862 233.5
[M+K]+ 574.12796 232.4
[M+H-H2O]+ 518.16206 216.4
[M+HCOO]- 580.16300 244.6
[M+CH3COO]- 594.17865 244.3
[M+Na-2H]- 556.13947 224.5
[M]+ 535.16425 228.9
[M]- 535.16535 228.9
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.