PubChemLite - Einecs 264-324-6 (C37H50ClN3O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C(=O)NC1=CC(=C(C=C1Cl)NC(=O)C2=CC=CC=C2)O)OC3=CC=C(C=C3)NS(=O)(=O)CCCC

InChI

InChI=1S/C37H50ClN3O6S/c1-3-5-7-8-9-10-11-12-13-17-20-35(47-30-23-21-29(22-24-30)41-48(45,46)25-6-4-2)37(44)39-32-27-34(42)33(26-31(32)38)40-36(43)28-18-15-14-16-19-28/h14-16,18-19,21-24,26-27,35,41-42H,3-13,17,20,25H2,1-2H3,(H,39,44)(H,40,43)

InChIKey

NEKBHBOLMRWRBT-UHFFFAOYSA-N

Compound name

N-[4-[2-[4-(butylsulfonylamino)phenoxy]tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide

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]+	700.31818	267.5
[M+Na]+	722.30012	264.8
[M-H]-	698.30362	272.6
[M+NH4]+	717.34472	264.8
[M+K]+	738.27406	258.2
[M+H-H2O]+	682.30816	256.2
[M+HCOO]-	744.30910	274.6
[M+CH3COO]-	758.32475	280.6
[M+Na-2H]-	720.28557	263.0
[M]+	699.31035	276.9
[M]-	699.31145	276.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.31818

267.5

[M+Na]+

722.30012

264.8

[M-H]-

698.30362

272.6

[M+NH4]+

717.34472

264.8

[M+K]+

738.27406

258.2

[M+H-H2O]+

682.30816

256.2

[M+HCOO]-

744.30910

274.6

[M+CH3COO]-

758.32475

280.6

[M+Na-2H]-

720.28557

263.0

[M]+

699.31035

276.9

[M]-

699.31145

276.9

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

Einecs 264-324-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe