CID 5482819

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

Structural Information

Molecular Formula
C23H26F2N3O3P
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)PC3COC(OC3)CC4=CC=CC=C4
InChI
InChI=1S/C23H26F2N3O3P/c1-16(32-19-11-30-22(31-12-19)9-17-5-3-2-4-6-17)23(29,13-28-15-26-14-27-28)20-8-7-18(24)10-21(20)25/h2-8,10,14-16,19,22,29,32H,9,11-13H2,1H3/t16-,19?,22?,23-,32?/m1/s1
InChIKey
QDLZUJXWVIBSAR-QQQIKEMNSA-N
Compound name
(2R,3R)-3-[(2-benzyl-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

461.168 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.17528 213.8
[M+Na]+ 484.15722 216.7
[M-H]- 460.16072 217.5
[M+NH4]+ 479.20182 215.5
[M+K]+ 500.13116 213.2
[M+H-H2O]+ 444.16526 197.7
[M+HCOO]- 506.16620 226.9
[M+CH3COO]- 520.18185 230.6
[M+Na-2H]- 482.14267 208.1
[M]+ 461.16745 210.1
[M]- 461.16855 210.1
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.