CID 11473265

Crotin

Structural Information

Molecular Formula

C₂₀H₂₀O₅

SMILES

CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC(=C(C=C3)O)O)C

InChI

InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h4-5,7-11,22-24H,3,6H2,1-2H3

InChIKey

VPFUWHKTPYPNGT-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 19983
Patents: 340.13107 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]+	341.13835	179.7
[M+Na]+	363.12029	187.9
[M-H]-	339.12379	184.7
[M+NH4]+	358.16489	193.1
[M+K]+	379.09423	184.5
[M+H-H2O]+	323.12833	172.5
[M+HCOO]-	385.12927	194.9
[M+CH3COO]-	399.14492	207.4
[M+Na-2H]-	361.10574	182.8
[M]+	340.13052	181.7
[M]-	340.13162	181.7

Literature stripe

literature stripe

Patent stripe

patents stripe