PubChemLite - Chembl1173044 (C26H28N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=CC2=CC=CC=C21)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1

InChIKey

IVXBCFLWMPMSAP-GOSISDBHSA-N

Compound name

N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-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]+	417.21728	200.8
[M+Na]+	439.19922	203.3
[M-H]-	415.20272	210.3
[M+NH4]+	434.24382	209.1
[M+K]+	455.17316	200.0
[M+H-H2O]+	399.20726	190.3
[M+HCOO]-	461.20820	213.1
[M+CH3COO]-	475.22385	208.1
[M+Na-2H]-	437.18467	200.8
[M]+	416.20945	198.0
[M]-	416.21055	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.21728

200.8

[M+Na]+

439.19922

203.3

[M-H]-

415.20272

210.3

[M+NH4]+

434.24382

209.1

[M+K]+

455.17316

200.0

[M+H-H2O]+

399.20726

190.3

[M+HCOO]-

461.20820

213.1

[M+CH3COO]-

475.22385

208.1

[M+Na-2H]-

437.18467

200.8

[M]+

416.20945

198.0

[M]-

416.21055

198.0

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

Chembl1173044

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe