PubChemLite - Schembl4768582 (C29H39ClFN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C(=O)C4CCN(CC4)S(=O)(=O)C)Cl

InChI

InChI=1S/C29H39ClFN3O3S/c1-22-4-9-27(21-28(22)30)34(29(35)25-12-18-33(19-13-25)38(2,36)37)15-3-14-32-16-10-24(11-17-32)20-23-5-7-26(31)8-6-23/h4-9,21,24-25H,3,10-20H2,1-2H3

InChIKey

JVNBADXBYPNGPR-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

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]+	564.24574	233.6
[M+Na]+	586.22768	234.8
[M-H]-	562.23118	240.7
[M+NH4]+	581.27228	235.7
[M+K]+	602.20162	227.9
[M+H-H2O]+	546.23572	220.8
[M+HCOO]-	608.23666	233.7
[M+CH3COO]-	622.25231	253.8
[M+Na-2H]-	584.21313	227.3
[M]+	563.23791	232.1
[M]-	563.23901	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.24574

233.6

[M+Na]+

586.22768

234.8

[M-H]-

562.23118

240.7

[M+NH4]+

581.27228

235.7

[M+K]+

602.20162

227.9

[M+H-H2O]+

546.23572

220.8

[M+HCOO]-

608.23666

233.7

[M+CH3COO]-

622.25231

253.8

[M+Na-2H]-

584.21313

227.3

[M]+

563.23791

232.1

[M]-

563.23901

232.1

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

Schembl4768582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe