CID 11357032

Glandulone a

Structural Information

Molecular Formula

C₁₅H₁₈O₃

SMILES

CC1=CC(=O)C(=CC1=O)C(C)CC/C=C(\C)/C=O

InChI

InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3/b10-5+

InChIKey

RBVBEULSUHQTPE-BJMVGYQFSA-N

Compound name

(E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.1256 Da
Monoisotopic Mass: 2.1
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]+	247.132876	154.2
[M+Na]+	269.114818	161.5
[M-H]-	245.118324	157.8
[M+NH4]+	264.159423	172.0
[M+K]+	285.088758	158.6
[M+H-H2O]+	229.122860	148.4
[M+HCOO]-	291.123801	174.8
[M+CH3COO]-	305.139451	197.0
[M+Na-2H]-	267.100266	154.1
[M]+	246.12505142	156.3
[M]-	246.12614858	156.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.