PubChemLite - Chembl368325 (C36H44N2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C)(C)C1=CC2=C(C=C1)NC(=C2CCCN3CCC(CC3)(C4=CC=CC=C4)O)C5=CC(=CC(=C5)C)C

InChI

InChI=1S/C36H44N2O3/c1-6-41-34(39)35(4,5)29-14-15-32-31(24-29)30(33(37-32)27-22-25(2)21-26(3)23-27)13-10-18-38-19-16-36(40,17-20-38)28-11-8-7-9-12-28/h7-9,11-12,14-15,21-24,37,40H,6,10,13,16-20H2,1-5H3

InChIKey

QFONBAGGFNXIEH-UHFFFAOYSA-N

Compound name

ethyl 2-[2-(3,5-dimethylphenyl)-3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1H-indol-5-yl]-2-methylpropanoate

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]+	553.34248	243.4
[M+Na]+	575.32442	246.8
[M-H]-	551.32792	250.7
[M+NH4]+	570.36902	247.9
[M+K]+	591.29836	238.8
[M+H-H2O]+	535.33246	231.1
[M+HCOO]-	597.33340	252.2
[M+CH3COO]-	611.34905	250.1
[M+Na-2H]-	573.30987	238.7
[M]+	552.33465	243.1
[M]-	552.33575	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.34248

243.4

[M+Na]+

575.32442

246.8

[M-H]-

551.32792

250.7

[M+NH4]+

570.36902

247.9

[M+K]+

591.29836

238.8

[M+H-H2O]+

535.33246

231.1

[M+HCOO]-

597.33340

252.2

[M+CH3COO]-

611.34905

250.1

[M+Na-2H]-

573.30987

238.7

[M]+

552.33465

243.1

[M]-

552.33575

243.1

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

Chembl368325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe