CID 101131158

Barbaleucamide b

Structural Information

Molecular Formula
C17H22Cl6N2O2S
SMILES
CC(CC(C1=NC=CS1)N(C)C(=O)/C=C(/CC(C)C(Cl)(Cl)Cl)\OC)C(Cl)(Cl)Cl
InChI
InChI=1S/C17H22Cl6N2O2S/c1-10(16(18,19)20)7-12(27-4)9-14(26)25(3)13(15-24-5-6-28-15)8-11(2)17(21,22)23/h5-6,9-11,13H,7-8H2,1-4H3/b12-9-
InChIKey
FAZKBTFQSATIIN-XFXZXTDPSA-N
Compound name
(Z)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-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

527.9533 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.96058 210.6
[M+Na]+ 550.94252 212.0
[M-H]- 526.94602 208.2
[M+NH4]+ 545.98712 217.8
[M+K]+ 566.91646 209.1
[M+H-H2O]+ 510.95056 206.9
[M+HCOO]- 572.95150 192.6
[M+CH3COO]- 586.96715 238.1
[M+Na-2H]- 548.92797 201.3
[M]+ 527.95275 211.6
[M]- 527.95385 211.6
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.