PubChemLite - 289708-42-5 (C39H51Cl3N2O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)S(=O)(=O)C(CC)C(=O)NC2=CC(=C(C=C2Cl)NC(=O)C3=CC(=C(C=C3)Cl)Cl)O

InChI

InChI=1S/C39H51Cl3N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-50-29-19-21-30(22-20-29)51(48,49)37(4-2)39(47)43-34-27-36(45)35(26-33(34)42)44-38(46)28-18-23-31(40)32(41)25-28/h18-23,25-27,37,45H,3-17,24H2,1-2H3,(H,43,47)(H,44,46)

InChIKey

NJEQHCYRQORGEN-UHFFFAOYSA-N

Compound name

3,4-dichloro-N-[5-chloro-4-[2-(4-hexadecoxyphenyl)sulfonylbutanoylamino]-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]+	781.26064	276.1
[M+Na]+	803.24258	275.7
[M-H]-	779.24608	280.8
[M+NH4]+	798.28718	272.9
[M+K]+	819.21652	268.2
[M+H-H2O]+	763.25062	267.5
[M+HCOO]-	825.25156	272.5
[M+CH3COO]-	839.26721	287.7
[M+Na-2H]-	801.22803	268.1
[M]+	780.25281	290.0
[M]-	780.25391	290.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.26064

276.1

[M+Na]+

803.24258

275.7

[M-H]-

779.24608

280.8

[M+NH4]+

798.28718

272.9

[M+K]+

819.21652

268.2

[M+H-H2O]+

763.25062

267.5

[M+HCOO]-

825.25156

272.5

[M+CH3COO]-

839.26721

287.7

[M+Na-2H]-

801.22803

268.1

[M]+

780.25281

290.0

[M]-

780.25391

290.0

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

289708-42-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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