CID 6438683

Patulolide a

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

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

InChI

InChI=1S/C12H18O3/c1-10-6-4-2-3-5-7-11(13)8-9-12(14)15-10/h8-10H,2-7H2,1H3/b9-8+/t10-/m1/s1

InChIKey

XETYGXGLGYXEIT-AAXQSMANSA-N

Compound name

(3E,12R)-12-methyl-1-oxacyclododec-3-ene-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2
Patents: 210.1256 Da
Monoisotopic Mass: 2.4
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]+	211.13288	143.6
[M+Na]+	233.11482	149.1
[M-H]-	209.11832	145.4
[M+NH4]+	228.15942	158.4
[M+K]+	249.08876	149.6
[M+H-H2O]+	193.12286	141.3
[M+HCOO]-	255.12380	161.8
[M+CH3COO]-	269.13945	179.9
[M+Na-2H]-	231.10027	146.6
[M]+	210.12505	137.8
[M]-	210.12615	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe