CID 168010402

Dehydronostovalerolactone

Structural Information

Molecular Formula

C₂₀H₂₄O₆

SMILES

CCCC/C=C/C=C/CC1C(=CC(=O)C2=C(C(=C)OC(=O)C2(O1)O)O)C

InChI

InChI=1S/C20H24O6/c1-4-5-6-7-8-9-10-11-16-13(2)12-15(21)17-18(22)14(3)25-19(23)20(17,24)26-16/h7-10,12,16,22,24H,3-6,11H2,1-2H3/b8-7+,10-9+

InChIKey

ABQBQICTSQECCT-XBLVEGMJSA-N

Compound name

6,9a-dihydroxy-3-methyl-7-methylidene-2-[(2E,4E)-nona-2,4-dienyl]-2H-pyrano[3,4-b]oxepine-5,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 360.1573 Da
Monoisotopic Mass: 3.3
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]+	361.164576	178.6
[M+Na]+	383.146518	184.6
[M-H]-	359.150024	182.7
[M+NH4]+	378.191123	190.3
[M+K]+	399.120458	186.0
[M+H-H2O]+	343.154560	173.9
[M+HCOO]-	405.155501	191.8
[M+CH3COO]-	419.171151	213.1
[M+Na-2H]-	381.131966	180.0
[M]+	360.15675142	179.0
[M]-	360.15784858	179.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.