CID 75051793

15-hydroxy-3,10(14),11(13)-guaiatrien-12,6-olide

Structural Information

Molecular Formula

C₁₅H₁₈O₃

SMILES

C=C1CCC2C(C3C1CC=C3CO)OC(=O)C2=C

InChI

InChI=1S/C15H18O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,11-14,16H,1-3,5-7H2

InChIKey

XIKLPPAERLRBPO-UHFFFAOYSA-N

Compound name

9-(hydroxymethyl)-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.1256 Da
Monoisotopic Mass: 1.1
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	155.3
[M+Na]+	269.114818	161.9
[M-H]-	245.118324	161.3
[M+NH4]+	264.159423	175.5
[M+K]+	285.088758	160.5
[M+H-H2O]+	229.122860	152.8
[M+HCOO]-	291.123801	171.3
[M+CH3COO]-	305.139451	194.4
[M+Na-2H]-	267.100266	154.5
[M]+	246.12505142	150.5
[M]-	246.12614858	150.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.