CID 457052

1-[4-[4-[[(2r,4s)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

Structural Information

Molecular Formula
C32H34N4O4
SMILES
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=CC=C(C=C5)C6=CC=CC=C6
InChI
InChI=1S/C32H34N4O4/c1-25(37)35-17-19-36(20-18-35)29-11-13-30(14-12-29)38-21-31-22-39-32(40-31,23-34-16-15-33-24-34)28-9-7-27(8-10-28)26-5-3-2-4-6-26/h2-16,24,31H,17-23H2,1H3/t31-,32-/m0/s1
InChIKey
GYLXRHAEFUAUPP-ACHIHNKUSA-N
Compound name
1-[4-[4-[[(2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.258 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.26528 226.8
[M+Na]+ 561.24722 229.1
[M-H]- 537.25072 240.2
[M+NH4]+ 556.29182 226.9
[M+K]+ 577.22116 225.3
[M+H-H2O]+ 521.25526 212.2
[M+HCOO]- 583.25620 236.6
[M+CH3COO]- 597.27185 231.7
[M+Na-2H]- 559.23267 220.4
[M]+ 538.25745 224.5
[M]- 538.25855 224.5
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.