CID 4110659

3-((((2,2,2-trichloro-1-(palmitoylamino)et)amino)carbothioyl)amino)benzoic acid

Structural Information

Molecular Formula
C26H40Cl3N3O3S
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C26H40Cl3N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22(33)31-24(26(27,28)29)32-25(36)30-21-17-15-16-20(19-21)23(34)35/h15-17,19,24H,2-14,18H2,1H3,(H,31,33)(H,34,35)(H2,30,32,36)
InChIKey
PUTMPAIPPQAFGO-UHFFFAOYSA-N
Compound name
3-[[2,2,2-trichloro-1-(hexadecanoylamino)ethyl]carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.1856 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.19288 234.2
[M+Na]+ 602.17482 233.0
[M-H]- 578.17832 232.9
[M+NH4]+ 597.21942 238.7
[M+K]+ 618.14876 224.7
[M+H-H2O]+ 562.18286 228.8
[M+HCOO]- 624.18380 231.3
[M+CH3COO]- 638.19945 253.8
[M+Na-2H]- 600.16027 227.5
[M]+ 579.18505 241.1
[M]- 579.18615 241.1
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.