PubChemLite - 325855-90-1 (C39H51Cl3N2O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(CCCCCC)COC1=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/c1-4-7-9-11-12-14-16-27(15-13-10-8-5-2)26-50-29-18-20-30(21-19-29)51(48,49)37(6-3)39(47)43-34-25-36(45)35(24-33(34)42)44-38(46)28-17-22-31(40)32(41)23-28/h17-25,27,37,45H,4-16,26H2,1-3H3,(H,43,47)(H,44,46)

InChIKey

OTSLJUWXGHUZEG-UHFFFAOYSA-N

Compound name

3,4-dichloro-N-[5-chloro-4-[2-[4-(2-hexyldecoxy)phenyl]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	274.3
[M+Na]+	803.24258	273.6
[M-H]-	779.24608	279.1
[M+NH4]+	798.28718	271.1
[M+K]+	819.21652	266.9
[M+H-H2O]+	763.25062	266.1
[M+HCOO]-	825.25156	269.9
[M+CH3COO]-	839.26721	288.4
[M+Na-2H]-	801.22803	265.6
[M]+	780.25281	287.9
[M]-	780.25391	287.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.26064

274.3

[M+Na]+

803.24258

273.6

[M-H]-

779.24608

279.1

[M+NH4]+

798.28718

271.1

[M+K]+

819.21652

266.9

[M+H-H2O]+

763.25062

266.1

[M+HCOO]-

825.25156

269.9

[M+CH3COO]-

839.26721

288.4

[M+Na-2H]-

801.22803

265.6

[M]+

780.25281

287.9

[M]-

780.25391

287.9

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

325855-90-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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