CID 11043090

Graveolide

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2

InChI

InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1

InChIKey

DCKYPAZZUYXYTC-SCGWIAOYSA-N

Compound name

(3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 248.14125 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]+	249.148526	154.7
[M+Na]+	271.130468	161.8
[M-H]-	247.133974	161.8
[M+NH4]+	266.175073	177.2
[M+K]+	287.104408	160.4
[M+H-H2O]+	231.138510	152.2
[M+HCOO]-	293.139451	170.6
[M+CH3COO]-	307.155101	196.7
[M+Na-2H]-	269.115916	154.7
[M]+	248.14070142	150.4
[M]-	248.14179858	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.