PubChemLite - 67987-08-0 (C32H36Cl2N2O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)N4CCC(CC4)(C5=CC=C(C=C5)Cl)O

InChI

InChI=1S/C32H36Cl2N2O3/c33-27-9-5-25(6-10-27)31(38)15-20-35(21-16-31)19-1-2-30(37)24-3-13-29(14-4-24)36-22-17-32(39,18-23-36)26-7-11-28(34)12-8-26/h3-14,38-39H,1-2,15-23H2

InChIKey

KZKALOHEEHRXFT-UHFFFAOYSA-N

Compound name

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]butan-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	567.21758	234.9
[M+Na]+	589.19952	237.5
[M-H]-	565.20302	241.8
[M+NH4]+	584.24412	238.5
[M+K]+	605.17346	228.9
[M+H-H2O]+	549.20756	220.9
[M+HCOO]-	611.20850	232.9
[M+CH3COO]-	625.22415	237.6
[M+Na-2H]-	587.18497	230.4
[M]+	566.20975	230.5
[M]-	566.21085	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.21758

234.9

[M+Na]+

589.19952

237.5

[M-H]-

565.20302

241.8

[M+NH4]+

584.24412

238.5

[M+K]+

605.17346

228.9

[M+H-H2O]+

549.20756

220.9

[M+HCOO]-

611.20850

232.9

[M+CH3COO]-

625.22415

237.6

[M+Na-2H]-

587.18497

230.4

[M]+

566.20975

230.5

[M]-

566.21085

230.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

67987-08-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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