CID 6443189

Isogyorinidal

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

C/C(=C\C=O)/CC/C=C(\C)/C(=O)/C=C\C(=O)C

InChI

InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3/b8-7-,11-9+,12-6+

InChIKey

PQXIJIXNDRFJBT-CRLUEARGSA-N

Compound name

(2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 234.1256 Da
Monoisotopic Mass: 1.8
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]+	235.13288	155.3
[M+Na]+	257.11482	160.4
[M-H]-	233.11832	154.8
[M+NH4]+	252.15942	172.9
[M+K]+	273.08876	157.7
[M+H-H2O]+	217.12286	150.1
[M+HCOO]-	279.12380	174.6
[M+CH3COO]-	293.13945	193.2
[M+Na-2H]-	255.10027	153.6
[M]+	234.12505	157.0
[M]-	234.12615	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe