CID 16683928

(2r,3r)-2-(2,4-difluorophenyl)-3-[[2-[(1e,3e)-4-[4-(2,2,3,3-tetrafluoropropoxy)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
C29H30F6N3O4P
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)OCC(C(F)F)(F)F
InChI
InChI=1S/C29H30F6N3O4P/c1-19(28(39,15-38-18-36-17-37-38)24-11-8-21(30)12-25(24)31)43-23-13-40-26(41-14-23)5-3-2-4-20-6-9-22(10-7-20)42-16-29(34,35)27(32)33/h2-12,17-19,23,26-27,39,43H,13-16H2,1H3/b4-2+,5-3+/t19-,23?,26?,28-,43?/m1/s1
InChIKey
GEPIYSMJYAOIAG-CPHRTWTNSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[4-(2,2,3,3-tetrafluoropropoxy)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

629.1878 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.19508 252.8
[M+Na]+ 652.17702 254.6
[M-H]- 628.18052 251.2
[M+NH4]+ 647.22162 247.6
[M+K]+ 668.15096 249.2
[M+H-H2O]+ 612.18506 233.3
[M+HCOO]- 674.18600 257.6
[M+CH3COO]- 688.20165 259.8
[M+Na-2H]- 650.16247 242.4
[M]+ 629.18725 245.9
[M]- 629.18835 245.9
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.