CID 510063

(2,3-difluorophenyl) 2-[(2r,4s)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]acetate

Structural Information

Molecular Formula
C27H22F2N2O4
SMILES
C1[C@@H](O[C@@](O1)(CN2C=CN=C2)C3=CC=C(C=C3)C4=CC=CC=C4)CC(=O)OC5=C(C(=CC=C5)F)F
InChI
InChI=1S/C27H22F2N2O4/c28-23-7-4-8-24(26(23)29)34-25(32)15-22-16-33-27(35-22,17-31-14-13-30-18-31)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-14,18,22H,15-17H2/t22-,27-/m0/s1
InChIKey
ABDBKVIBPMNLOF-CUNXSJBXSA-N
Compound name
(2,3-difluorophenyl) 2-[(2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.15475 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.16203 211.0
[M+Na]+ 499.14397 217.9
[M-H]- 475.14747 223.2
[M+NH4]+ 494.18857 217.5
[M+K]+ 515.11791 214.2
[M+H-H2O]+ 459.15201 198.3
[M+HCOO]- 521.15295 226.6
[M+CH3COO]- 535.16860 219.3
[M+Na-2H]- 497.12942 207.6
[M]+ 476.15420 211.7
[M]- 476.15530 211.7
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.