CID 16683925

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

Structural Information

Molecular Formula
C26H28F2N3O3P
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=CC=C4
InChI
InChI=1S/C26H28F2N3O3P/c1-19(26(32,16-31-18-29-17-30-31)23-12-11-21(27)13-24(23)28)35-22-14-33-25(34-15-22)10-6-5-9-20-7-3-2-4-8-20/h2-13,17-19,22,25,32,35H,14-16H2,1H3/b9-5+,10-6+/t19-,22?,25?,26-,35?/m1/s1
InChIKey
BHWWBOVKCCNYAV-JYZZOSEOSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-phenylbuta-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

499.18362 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.19090 226.1
[M+Na]+ 522.17284 228.3
[M-H]- 498.17634 229.4
[M+NH4]+ 517.21744 226.1
[M+K]+ 538.14678 223.1
[M+H-H2O]+ 482.18088 209.5
[M+HCOO]- 544.18182 238.5
[M+CH3COO]- 558.19747 236.6
[M+Na-2H]- 520.15829 218.8
[M]+ 499.18307 221.8
[M]- 499.18417 221.8
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.