CID 6440782

S-cucujolide ii

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

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

InChI

InChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6-/t11-/m0/s1

InChIKey

IIBFPGGSICFOHJ-JYKYSHPRSA-N

Compound name

(4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.14633 Da
Monoisotopic Mass: 3.7
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]+	197.15361	142.5
[M+Na]+	219.13555	146.7
[M-H]-	195.13905	143.8
[M+NH4]+	214.18015	157.7
[M+K]+	235.10949	147.4
[M+H-H2O]+	179.14359	140.0
[M+HCOO]-	241.14453	160.3
[M+CH3COO]-	255.16018	177.5
[M+Na-2H]-	217.12100	146.1
[M]+	196.14578	135.5
[M]-	196.14688	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe