PubChemLite - Chembl301454 (C33H41N3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(CC4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C33H41N3O/c1-26-11-10-12-27(2)31(26)32(37)34-23-19-33(3,20-24-34)35-21-17-30(18-22-35)36(29-15-8-5-9-16-29)25-28-13-6-4-7-14-28/h4-16,30H,17-25H2,1-3H3

InChIKey

JBRPUKJNMGIQRP-UHFFFAOYSA-N

Compound name

[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

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]+	496.33223	227.8
[M+Na]+	518.31417	227.2
[M-H]-	494.31767	238.5
[M+NH4]+	513.35877	231.9
[M+K]+	534.28811	220.6
[M+H-H2O]+	478.32221	211.8
[M+HCOO]-	540.32315	238.4
[M+CH3COO]-	554.33880	231.7
[M+Na-2H]-	516.29962	223.5
[M]+	495.32440	219.4
[M]-	495.32550	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.33223

227.8

[M+Na]+

518.31417

227.2

[M-H]-

494.31767

238.5

[M+NH4]+

513.35877

231.9

[M+K]+

534.28811

220.6

[M+H-H2O]+

478.32221

211.8

[M+HCOO]-

540.32315

238.4

[M+CH3COO]-

554.33880

231.7

[M+Na-2H]-

516.29962

223.5

[M]+

495.32440

219.4

[M]-

495.32550

219.4

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

Chembl301454

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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