CID 119066

Chalepin

Structural Information

Molecular Formula

C₁₉H₂₂O₄

SMILES

CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O

InChI

InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3

InChIKey

JCDLLLXYAICSQV-UHFFFAOYSA-N

Compound name

2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 16
References: 62
Patents: 314.1518 Da
Monoisotopic Mass: 3.9
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]+	315.159076	173.3
[M+Na]+	337.141018	182.5
[M-H]-	313.144524	179.3
[M+NH4]+	332.185623	189.3
[M+K]+	353.114958	180.5
[M+H-H2O]+	297.149060	169.1
[M+HCOO]-	359.150001	188.0
[M+CH3COO]-	373.165651	207.1
[M+Na-2H]-	335.126466	179.7
[M]+	314.15125142	178.0
[M]-	314.15234858	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe