CID 72344

Nobiletin

Structural Information

Molecular Formula

C₂₁H₂₂O₈

SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC

InChI

InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3

InChIKey

MRIAQLRQZPPODS-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 667
References: 4521
Patents: 402.13147 Da
Monoisotopic Mass: 3.0
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]+	403.138746	190.8
[M+Na]+	425.120688	201.8
[M-H]-	401.124194	200.7
[M+NH4]+	420.165293	202.2
[M+K]+	441.094628	202.4
[M+H-H2O]+	385.128730	181.3
[M+HCOO]-	447.129671	212.8
[M+CH3COO]-	461.145321	227.1
[M+Na-2H]-	423.106136	193.9
[M]+	402.13092142	205.5
[M]-	402.13201858	205.5

Literature stripe

literature stripe

Patent stripe

patents stripe