CID 11022681

(s)-angelicain

Structural Information

Molecular Formula

C₁₅H₁₆O₆

SMILES

CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O

InChI

InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3

InChIKey

FHCHSXPHLRBEBR-UHFFFAOYSA-N

Compound name

4-hydroxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 292.0947 Da
Monoisotopic Mass: 0.9
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]+	293.101976	162.4
[M+Na]+	315.083918	172.3
[M-H]-	291.087424	166.4
[M+NH4]+	310.128523	177.9
[M+K]+	331.057858	170.9
[M+H-H2O]+	275.091960	158.4
[M+HCOO]-	337.092901	177.1
[M+CH3COO]-	351.108551	196.8
[M+Na-2H]-	313.069366	168.6
[M]+	292.09415142	166.8
[M]-	292.09524858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe