CID 4189314

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

Structural Information

Molecular Formula
C27H42Cl3N3O3S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.20123 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.20851 246.0
[M+Na]+ 616.19045 250.7
[M+NH4]+ 611.23505 248.7
[M+K]+ 632.16439 241.6
[M-H]- 592.19395 245.1
[M+Na-2H]- 614.17590 245.3
[M]+ 593.20068 247.1
[M]- 593.20178 247.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.