CID 510066

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

Structural Information

Molecular Formula
C26H21ClN2O4
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)Cl
InChI
InChI=1S/C26H21ClN2O4/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
QQFXKXSRVFMIFG-AHWVRZQESA-N
Compound name
(3-chlorophenyl) (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

460.119 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.12628 208.5
[M+Na]+ 483.10822 215.5
[M-H]- 459.11172 222.9
[M+NH4]+ 478.15282 216.4
[M+K]+ 499.08216 211.7
[M+H-H2O]+ 443.11626 197.4
[M+HCOO]- 505.11720 221.8
[M+CH3COO]- 519.13285 217.5
[M+Na-2H]- 481.09367 206.8
[M]+ 460.11845 212.6
[M]- 460.11955 212.6
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.