CID 11154328

Taveuniamide e

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H](CCCC#C/C=C/Cl)[C@@H](CCC#CC=C(Cl)Cl)C(=O)OC

InChI

InChI=1S/C19H22Cl3NO3/c1-15(24)23-17(12-8-4-3-5-10-14-20)16(19(25)26-2)11-7-6-9-13-18(21)22/h10,13-14,16-17H,4,7-8,11-12H2,1-2H3,(H,23,24)/b14-10+/t16-,17-/m1/s1

InChIKey

VRCCZDSYIXKCQV-PNUWANSTSA-N

Compound name

methyl (E,2R,3R)-3-acetamido-10-chloro-2-(6,6-dichlorohex-5-en-3-ynyl)dec-9-en-7-ynoate

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 417.06653 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	418.07381	187.5
[M+Na]+	440.05575	195.6
[M-H]-	416.05925	187.1
[M+NH4]+	435.10035	195.7
[M+K]+	456.02969	188.2
[M+H-H2O]+	400.06379	176.2
[M+HCOO]-	462.06473	185.2
[M+CH3COO]-	476.08038	233.5
[M+Na-2H]-	438.04120	181.8
[M]+	417.06598	182.9
[M]-	417.06708	182.9

Literature stripe

Patent stripe