CID 5482820

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

Structural Information

Molecular Formula
C24H28F2N3O3P
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)PC3COC(OC3)CCC4=CC=CC=C4
InChI
InChI=1S/C24H28F2N3O3P/c1-17(33-20-12-31-23(32-13-20)10-7-18-5-3-2-4-6-18)24(30,14-29-16-27-15-28-29)21-9-8-19(25)11-22(21)26/h2-6,8-9,11,15-17,20,23,30,33H,7,10,12-14H2,1H3/t17-,20?,23?,24-,33?/m1/s1
InChIKey
WEPDEKFZDNWESJ-COESTBIHSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(2-phenylethyl)-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

475.18362 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.19090 218.2
[M+Na]+ 498.17284 220.7
[M-H]- 474.17634 221.8
[M+NH4]+ 493.21744 219.3
[M+K]+ 514.14678 217.0
[M+H-H2O]+ 458.18088 201.9
[M+HCOO]- 520.18182 231.0
[M+CH3COO]- 534.19747 233.4
[M+Na-2H]- 496.15829 212.0
[M]+ 475.18307 214.8
[M]- 475.18417 214.8
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.