CID 46881084

Cicerin

Structural Information

Molecular Formula

C₁₇H₁₄O₇

SMILES

COC1=CC2=C(C=C1C3COC4=CC(=CC(=C4C3=O)O)O)OCO2

InChI

InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3

InChIKey

MNXNLFUKHPLPES-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 330.07394 Da
Monoisotopic Mass: 2.7
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]+	331.081216	170.4
[M+Na]+	353.063158	179.7
[M-H]-	329.066664	179.3
[M+NH4]+	348.107763	183.0
[M+K]+	369.037098	179.8
[M+H-H2O]+	313.071200	164.5
[M+HCOO]-	375.072141	185.2
[M+CH3COO]-	389.087791	182.3
[M+Na-2H]-	351.048606	174.8
[M]+	330.07339142	174.9
[M]-	330.07448858	174.9

Literature stripe

literature stripe

Patent stripe

patents stripe