CID 177696

Acerosin

Structural Information

Molecular Formula

C₁₈H₁₆O₈

SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O

InChI

InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3

InChIKey

BTMNGQCCCWTUQH-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 80
Patents: 360.0845 Da
Monoisotopic Mass: 2.6
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]+	361.091776	178.4
[M+Na]+	383.073718	189.3
[M-H]-	359.077224	184.7
[M+NH4]+	378.118323	189.4
[M+K]+	399.047658	188.2
[M+H-H2O]+	343.081760	170.2
[M+HCOO]-	405.082701	196.9
[M+CH3COO]-	419.098351	212.2
[M+Na-2H]-	381.059166	181.7
[M]+	360.08395142	186.8
[M]-	360.08504858	186.8

Literature stripe

literature stripe

Patent stripe

patents stripe