PubChemLite - Chembl46977 (C28H31ClN2O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)OCCCN(C)C)NC(=O)CC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C28H31ClN2O3/c1-4-20-17-24(34-16-8-15-31(2)3)13-14-26(20)30-27(32)18-22-11-12-23(29)19-25(22)28(33)21-9-6-5-7-10-21/h5-7,9-14,17,19H,4,8,15-16,18H2,1-3H3,(H,30,32)

InChIKey

BPDGVQGCZVTHEQ-UHFFFAOYSA-N

Compound name

2-(2-benzoyl-4-chlorophenyl)-N-[4-[3-(dimethylamino)propoxy]-2-ethylphenyl]acetamide

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]+	479.20961	220.2
[M+Na]+	501.19155	224.3
[M-H]-	477.19505	230.1
[M+NH4]+	496.23615	228.3
[M+K]+	517.16549	218.7
[M+H-H2O]+	461.19959	209.5
[M+HCOO]-	523.20053	237.9
[M+CH3COO]-	537.21618	246.4
[M+Na-2H]-	499.17700	217.7
[M]+	478.20178	226.9
[M]-	478.20288	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.20961

220.2

[M+Na]+

501.19155

224.3

[M-H]-

477.19505

230.1

[M+NH4]+

496.23615

228.3

[M+K]+

517.16549

218.7

[M+H-H2O]+

461.19959

209.5

[M+HCOO]-

523.20053

237.9

[M+CH3COO]-

537.21618

246.4

[M+Na-2H]-

499.17700

217.7

[M]+

478.20178

226.9

[M]-

478.20288

226.9

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

Chembl46977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe