CID 510069

(3-fluorophenyl) (2r,4s)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate

Structural Information

Molecular Formula
C26H21FN2O4
SMILES
C1[C@H](O[C@@](O1)(CN2C=CN=C2)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)OC5=CC(=CC=C5)F
InChI
InChI=1S/C26H21FN2O4/c27-22-7-4-8-23(15-22)32-25(30)24-16-31-26(33-24,17-29-14-13-28-18-29)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,18,24H,16-17H2/t24-,26-/m0/s1
InChIKey
LLWRHRRNFBOLDA-AHWVRZQESA-N
Compound name
(3-fluorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.14853 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.15581 203.0
[M+Na]+ 467.13775 209.4
[M-H]- 443.14125 216.4
[M+NH4]+ 462.18235 210.6
[M+K]+ 483.11169 206.3
[M+H-H2O]+ 427.14579 191.2
[M+HCOO]- 489.14673 220.0
[M+CH3COO]- 503.16238 212.0
[M+Na-2H]- 465.12320 201.4
[M]+ 444.14798 203.8
[M]- 444.14908 203.8
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.