PubChemLite - Chembl60589 (C32H41N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5)C

InChI

InChI=1S/C32H41N3O2S/c1-25-23-26(2)31(27(3)24-25)38(36,37)34-21-17-32(4,18-22-34)33-19-15-30(16-20-33)35(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-14,23-24,30H,15-22H2,1-4H3

InChIKey

XAKCAJVBHUYUGU-UHFFFAOYSA-N

Compound name

1-[4-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-N,N-diphenylpiperidin-4-amine

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]+	532.29921	230.5
[M+Na]+	554.28115	232.2
[M-H]-	530.28465	241.7
[M+NH4]+	549.32575	234.3
[M+K]+	570.25509	225.8
[M+H-H2O]+	514.28919	216.5
[M+HCOO]-	576.29013	236.9
[M+CH3COO]-	590.30578	234.8
[M+Na-2H]-	552.26660	227.7
[M]+	531.29138	225.8
[M]-	531.29248	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.29921

230.5

[M+Na]+

554.28115

232.2

[M-H]-

530.28465

241.7

[M+NH4]+

549.32575

234.3

[M+K]+

570.25509

225.8

[M+H-H2O]+

514.28919

216.5

[M+HCOO]-

576.29013

236.9

[M+CH3COO]-

590.30578

234.8

[M+Na-2H]-

552.26660

227.7

[M]+

531.29138

225.8

[M]-

531.29248

225.8

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

Chembl60589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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