PubChemLite - 100700-45-6 (C32H37ClN2O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)CCCC(=O)C3=CC=C(C=C3)N4CCC(CC4)(C5=CC=C(C=C5)Cl)O

InChI

InChI=1S/C32H37ClN2O2/c33-29-12-10-28(11-13-29)32(37)18-23-35(24-19-32)30-14-8-27(9-15-30)31(36)7-4-20-34-21-16-26(17-22-34)25-5-2-1-3-6-25/h1-3,5-6,8-15,26,37H,4,7,16-24H2

InChIKey

HVHWQLADKGOQSZ-UHFFFAOYSA-N

Compound name

1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-4-(4-phenylpiperidin-1-yl)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]+	517.26161	230.4
[M+Na]+	539.24355	231.0
[M-H]-	515.24705	238.4
[M+NH4]+	534.28815	233.5
[M+K]+	555.21749	222.1
[M+H-H2O]+	499.25159	215.2
[M+HCOO]-	561.25253	234.0
[M+CH3COO]-	575.26818	233.4
[M+Na-2H]-	537.22900	225.7
[M]+	516.25378	223.3
[M]-	516.25488	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.26161

230.4

[M+Na]+

539.24355

231.0

[M-H]-

515.24705

238.4

[M+NH4]+

534.28815

233.5

[M+K]+

555.21749

222.1

[M+H-H2O]+

499.25159

215.2

[M+HCOO]-

561.25253

234.0

[M+CH3COO]-

575.26818

233.4

[M+Na-2H]-

537.22900

225.7

[M]+

516.25378

223.3

[M]-

516.25488

223.3

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

100700-45-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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