PubChemLite - Chembl264442 (C35H43N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)CC3=CC4=C(C=C3)OCO4)C5CCN(CC5)C(=O)C6=C(C=CC=C6C)C

InChI

InChI=1S/C35H43N3O3/c1-24-6-5-7-25(2)34(24)35(39)36-16-14-31(15-17-36)37-18-19-38(26(3)22-37)27(4)30-11-8-28(9-12-30)20-29-10-13-32-33(21-29)41-23-40-32/h5-13,21,26-27,31H,14-20,22-23H2,1-4H3/t26-,27-/m0/s1

InChIKey

JGAMGZZJGJQWBX-SVBPBHIXSA-N

Compound name

[4-[(3S)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-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]+	554.33772	243.4
[M+Na]+	576.31966	244.1
[M-H]-	552.32316	254.5
[M+NH4]+	571.36426	242.1
[M+K]+	592.29360	239.0
[M+H-H2O]+	536.32770	228.7
[M+HCOO]-	598.32864	246.8
[M+CH3COO]-	612.34429	246.2
[M+Na-2H]-	574.30511	232.7
[M]+	553.32989	238.0
[M]-	553.33099	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.33772

243.4

[M+Na]+

576.31966

244.1

[M-H]-

552.32316

254.5

[M+NH4]+

571.36426

242.1

[M+K]+

592.29360

239.0

[M+H-H2O]+

536.32770

228.7

[M+HCOO]-

598.32864

246.8

[M+CH3COO]-

612.34429

246.2

[M+Na-2H]-

574.30511

232.7

[M]+

553.32989

238.0

[M]-

553.33099

238.0

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

Chembl264442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe