CID 23428255

Ecklonialactone a

Structural Information

Molecular Formula

SMILES

CC[C@H]1[C@@H]2C[C@H]3[C@@H]([C@H]2/C=C\C/C=C\CCCCC(=O)O1)O3

InChI

InChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1

InChIKey

GZNRNQVZDUCYFB-SOVGUPCDSA-N

Compound name

(1R,2S,9Z,12Z,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadeca-9,12-dien-4-one

Related CIDs

2D Structure

1
Annotation Hits: 5
References: 4
Patents: 290.1882 Da
Monoisotopic Mass: 4.1
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]+	291.19548	160.2
[M+Na]+	313.17742	167.4
[M-H]-	289.18092	165.5
[M+NH4]+	308.22202	169.9
[M+K]+	329.15136	167.6
[M+H-H2O]+	273.18546	158.9
[M+HCOO]-	335.18640	174.5
[M+CH3COO]-	349.20205	170.5
[M+Na-2H]-	311.16287	162.5
[M]+	290.18765	159.3
[M]-	290.18875	159.3

Literature stripe

Patent stripe