CID 42607581

Lanceoletin

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

COC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C16H14O6/c1-22-16-13(19)7-4-10(15(16)21)11(17)5-2-9-3-6-12(18)14(20)8-9/h2-8,18-21H,1H3/b5-2+

InChIKey

PBTMZSWZVLUWGV-GORDUTHDSA-N

Compound name

(E)-1-(2,4-dihydroxy-3-methoxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 302.07904 Da
Monoisotopic Mass: 2.8
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]+	303.08632	165.8
[M+Na]+	325.06826	173.9
[M-H]-	301.07176	168.2
[M+NH4]+	320.11286	178.3
[M+K]+	341.04220	169.6
[M+H-H2O]+	285.07630	159.0
[M+HCOO]-	347.07724	183.8
[M+CH3COO]-	361.09289	196.2
[M+Na-2H]-	323.05371	166.3
[M]+	302.07849	166.7
[M]-	302.07959	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe