PubChemLite - Brn 5183887 (C32H44Cl2N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl

InChI

InChI=1S/C32H44Cl2N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30(37)35-24-31(38)36(2)29-22-21-25(33)23-27(29)32(39)26-18-16-17-19-28(26)34/h16-19,21-23H,3-15,20,24H2,1-2H3,(H,35,37)

InChIKey

NJGUGWCVWOSOGH-UHFFFAOYSA-N

Compound name

N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]hexadecanamide

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]+	575.28018	246.9
[M+Na]+	597.26212	248.0
[M-H]-	573.26562	251.7
[M+NH4]+	592.30672	252.1
[M+K]+	613.23606	240.3
[M+H-H2O]+	557.27016	237.5
[M+HCOO]-	619.27110	256.6
[M+CH3COO]-	633.28675	263.0
[M+Na-2H]-	595.24757	239.0
[M]+	574.27235	257.4
[M]-	574.27345	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.28018

246.9

[M+Na]+

597.26212

248.0

[M-H]-

573.26562

251.7

[M+NH4]+

592.30672

252.1

[M+K]+

613.23606

240.3

[M+H-H2O]+

557.27016

237.5

[M+HCOO]-

619.27110

256.6

[M+CH3COO]-

633.28675

263.0

[M+Na-2H]-

595.24757

239.0

[M]+

574.27235

257.4

[M]-

574.27345

257.4

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

Brn 5183887

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe