CID 457054

[(2r,4r)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methyl benzoate

Structural Information

Molecular Formula
C27H24N2O4
SMILES
C1[C@@H](O[C@@](O1)(CN2C=CN=C2)C3=CC=C(C=C3)C4=CC=CC=C4)COC(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H24N2O4/c30-26(23-9-5-2-6-10-23)31-17-25-18-32-27(33-25,19-29-16-15-28-20-29)24-13-11-22(12-14-24)21-7-3-1-4-8-21/h1-16,20,25H,17-19H2/t25-,27-/m0/s1
InChIKey
RNBITPZLODECED-BDYUSTAISA-N
Compound name
[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.1736 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.18088 203.6
[M+Na]+ 463.16282 208.6
[M-H]- 439.16632 217.7
[M+NH4]+ 458.20742 211.1
[M+K]+ 479.13676 205.9
[M+H-H2O]+ 423.17086 192.3
[M+HCOO]- 485.17180 221.3
[M+CH3COO]- 499.18745 212.4
[M+Na-2H]- 461.14827 202.8
[M]+ 440.17305 205.1
[M]- 440.17415 205.1
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.