CID 85376264

Barbaleucamide a

Structural Information

Molecular Formula
C16H20Cl6N2O2S
SMILES
CC(CC(C1=NC=CS1)NC(=O)C=C(CC(C)C(Cl)(Cl)Cl)OC)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H20Cl6N2O2S/c1-9(15(17,18)19)6-11(26-3)8-13(25)24-12(14-23-4-5-27-14)7-10(2)16(20,21)22/h4-5,8-10,12H,6-7H2,1-3H3,(H,24,25)
InChIKey
ZQNZRXUXPBMKEO-UHFFFAOYSA-N
Compound name
6,6,6-trichloro-3-methoxy-5-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.9377 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.94498 208.1
[M+Na]+ 536.92692 209.7
[M-H]- 512.93042 204.6
[M+NH4]+ 531.97152 215.2
[M+K]+ 552.90086 206.0
[M+H-H2O]+ 496.93496 204.7
[M+HCOO]- 558.93590 189.8
[M+CH3COO]- 572.95155 233.3
[M+Na-2H]- 534.91237 199.5
[M]+ 513.93715 207.5
[M]- 513.93825 207.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.