CID 26021

1,1'-(phenylethylethylene)bis(4-phenylisonipecotic acid) diethyl ester maleate (1:1)

Structural Information

Molecular Formula
C36H44N2O4
SMILES
CCOC(=O)C1(CCN(CC1)C(CC2=CC=CC=C2)N3CCC(CC3)(C4=CC=CC=C4)C(=O)OCC)C5=CC=CC=C5
InChI
InChI=1S/C36H44N2O4/c1-3-41-33(39)35(30-16-10-6-11-17-30)20-24-37(25-21-35)32(28-29-14-8-5-9-15-29)38-26-22-36(23-27-38,34(40)42-4-2)31-18-12-7-13-19-31/h5-19,32H,3-4,20-28H2,1-2H3
InChIKey
DPXOPJGMMHGVOG-UHFFFAOYSA-N
Compound name
ethyl 1-[1-(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.3301 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.33738 242.4
[M+Na]+ 591.31932 254.3
[M+NH4]+ 586.36392 250.2
[M+K]+ 607.29326 241.8
[M-H]- 567.32282 250.2
[M+Na-2H]- 589.30477 253.7
[M]+ 568.32955 246.5
[M]- 568.33065 246.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.