PubChemLite - Chembl70124 (C34H41N3O3)

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=CC=CC=C6C

InChI

InChI=1S/C34H41N3O3/c1-24-6-4-5-7-31(24)34(38)35-16-14-30(15-17-35)36-18-19-37(25(2)22-36)26(3)29-11-8-27(9-12-29)20-28-10-13-32-33(21-28)40-23-39-32/h4-13,21,25-26,30H,14-20,22-23H2,1-3H3/t25-,26-/m0/s1

InChIKey

CWRFGTWBBWBDRR-UIOOFZCWSA-N

Compound name

[4-[(3S)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)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]+	540.32208	237.9
[M+Na]+	562.30402	238.2
[M-H]-	538.30752	248.8
[M+NH4]+	557.34862	236.9
[M+K]+	578.27796	233.2
[M+H-H2O]+	522.31206	223.2
[M+HCOO]-	584.31300	241.7
[M+CH3COO]-	598.32865	240.9
[M+Na-2H]-	560.28947	228.5
[M]+	539.31425	231.8
[M]-	539.31535	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.32208

237.9

[M+Na]+

562.30402

238.2

[M-H]-

538.30752

248.8

[M+NH4]+

557.34862

236.9

[M+K]+

578.27796

233.2

[M+H-H2O]+

522.31206

223.2

[M+HCOO]-

584.31300

241.7

[M+CH3COO]-

598.32865

240.9

[M+Na-2H]-

560.28947

228.5

[M]+

539.31425

231.8

[M]-

539.31535

231.8

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

Chembl70124

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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