CID 11224933

Taveuniamide b

Structural Information

Molecular Formula
C19H27Cl4NO3
SMILES
CC(=O)NC(CCCC#CC=C(Cl)Cl)C(CCCCCC(Cl)Cl)C(=O)OC
InChI
InChI=1S/C19H27Cl4NO3/c1-14(25)24-16(11-7-3-4-8-12-17(20)21)15(19(26)27-2)10-6-5-9-13-18(22)23/h12,15-16,18H,3,5-7,9-11,13H2,1-2H3,(H,24,25)
InChIKey
CBOOGDUIMZVPJV-UHFFFAOYSA-N
Compound name
methyl 3-acetamido-10,10-dichloro-2-(6,6-dichlorohexyl)dec-9-en-7-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.0745 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.08178 195.4
[M+Na]+ 480.06372 201.1
[M-H]- 456.06722 192.1
[M+NH4]+ 475.10832 204.7
[M+K]+ 496.03766 193.6
[M+H-H2O]+ 440.07176 187.8
[M+HCOO]- 502.07270 190.5
[M+CH3COO]- 516.08835 233.0
[M+Na-2H]- 478.04917 187.8
[M]+ 457.07395 195.4
[M]- 457.07505 195.4
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.