CID 5317480

Lupiwighteone

Structural Information

Molecular Formula

C₂₀H₁₈O₅

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)C

InChI

InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3

InChIKey

YGCCASGFIOIXIN-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 16
References: 188
Patents: 338.11542 Da
Monoisotopic Mass: 4.6
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]+	339.122696	178.4
[M+Na]+	361.104638	187.7
[M-H]-	337.108144	183.9
[M+NH4]+	356.149243	190.2
[M+K]+	377.078578	183.4
[M+H-H2O]+	321.112680	170.8
[M+HCOO]-	383.113621	195.1
[M+CH3COO]-	397.129271	207.7
[M+Na-2H]-	359.090086	180.4
[M]+	338.11487142	181.0
[M]-	338.11596858	181.0

Literature stripe

literature stripe

Patent stripe

patents stripe