CID 6444370

Conocandin

Structural Information

Molecular Formula

C₁₈H₃₀O₃

SMILES

CCCCCC/C(=C/CCCC[C@H]1[C@@H](O1)C(=C)C(=O)O)/C

InChI

InChI=1S/C18H30O3/c1-4-5-6-8-11-14(2)12-9-7-10-13-16-17(21-16)15(3)18(19)20/h12,16-17H,3-11,13H2,1-2H3,(H,19,20)/b14-12+/t16-,17-/m0/s1

InChIKey

WSCIWZRMZZZKRD-KIXISSKZSA-N

Compound name

2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 294.21948 Da
Monoisotopic Mass: 5.7
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]+	295.226756	173.5
[M+Na]+	317.208698	178.6
[M-H]-	293.212204	176.1
[M+NH4]+	312.253303	182.6
[M+K]+	333.182638	174.8
[M+H-H2O]+	277.216740	166.6
[M+HCOO]-	339.217681	189.8
[M+CH3COO]-	353.233331	207.6
[M+Na-2H]-	315.194146	171.6
[M]+	294.21893142	179.9
[M]-	294.22002858	179.9

Literature stripe

literature stripe

Patent stripe

patents stripe