PubChemLite - Me 2-((((2,2,2-trichloro-1-(palmitoylamino)et)amino)carbothioyl)amino)benzoate (C27H42Cl3N3O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC=C1C(=O)OC

InChI

InChI=1S/C27H42Cl3N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23(34)32-25(27(28,29)30)33-26(37)31-22-19-17-16-18-21(22)24(35)36-2/h16-19,25H,3-15,20H2,1-2H3,(H,32,34)(H2,31,33,37)

InChIKey

RBTNZXSJNXNVHT-UHFFFAOYSA-N

Compound name

methyl 2-[[2,2,2-trichloro-1-(hexadecanoylamino)ethyl]carbamothioylamino]benzoate

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]+	594.20851	240.0
[M+Na]+	616.19045	239.0
[M-H]-	592.19395	239.9
[M+NH4]+	611.23505	244.7
[M+K]+	632.16439	231.1
[M+H-H2O]+	576.19849	234.1
[M+HCOO]-	638.19943	238.2
[M+CH3COO]-	652.21508	258.0
[M+Na-2H]-	614.17590	233.2
[M]+	593.20068	249.0
[M]-	593.20178	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.20851

240.0

[M+Na]+

616.19045

239.0

[M-H]-

592.19395

239.9

[M+NH4]+

611.23505

244.7

[M+K]+

632.16439

231.1

[M+H-H2O]+

576.19849

234.1

[M+HCOO]-

638.19943

238.2

[M+CH3COO]-

652.21508

258.0

[M+Na-2H]-

614.17590

233.2

[M]+

593.20068

249.0

[M]-

593.20178

249.0

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

Me 2-((((2,2,2-trichloro-1-(palmitoylamino)et)amino)carbothioyl)amino)benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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