CID 78117269

1b-hydroxyalantolactone

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1CCC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O

InChI

InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3

InChIKey

FRNIMDDQCZHAFA-UHFFFAOYSA-N

Compound name

8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 41
Patents: 248.14125 Da
Monoisotopic Mass: 2.2
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	155.4
[M+Na]+	271.130468	163.6
[M-H]-	247.133974	159.9
[M+NH4]+	266.175073	177.2
[M+K]+	287.104408	160.2
[M+H-H2O]+	231.138510	151.3
[M+HCOO]-	293.139451	169.4
[M+CH3COO]-	307.155101	193.9
[M+Na-2H]-	269.115916	157.5
[M]+	248.14070142	152.4
[M]-	248.14179858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe