PubChemLite - Schembl10073302 (C33H41N3O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C3=CC=CC=C3)C4CCN(CC4)C(=O)C5=C(C=CC=C5C)C

InChI

InChI=1S/C33H41N3O/c1-24-9-8-10-25(2)32(24)33(37)34-19-17-31(18-20-34)35-21-22-36(26(3)23-35)27(4)28-13-15-30(16-14-28)29-11-6-5-7-12-29/h5-16,26-27,31H,17-23H2,1-4H3/t26-,27-/m0/s1

InChIKey

QWGSRDZVIXEZFF-SVBPBHIXSA-N

Compound name

(2,6-dimethylphenyl)-[4-[(3S)-3-methyl-4-[(1S)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]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	230.0
[M+Na]+	518.31417	230.5
[M-H]-	494.31767	238.6
[M+NH4]+	513.35877	230.9
[M+K]+	534.28811	222.2
[M+H-H2O]+	478.32221	214.1
[M+HCOO]-	540.32315	236.5
[M+CH3COO]-	554.33880	233.2
[M+Na-2H]-	516.29962	222.3
[M]+	495.32440	221.4
[M]-	495.32550	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.33223

230.0

[M+Na]+

518.31417

230.5

[M-H]-

494.31767

238.6

[M+NH4]+

513.35877

230.9

[M+K]+

534.28811

222.2

[M+H-H2O]+

478.32221

214.1

[M+HCOO]-

540.32315

236.5

[M+CH3COO]-

554.33880

233.2

[M+Na-2H]-

516.29962

222.3

[M]+

495.32440

221.4

[M]-

495.32550

221.4

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

Schembl10073302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe