CID 14583638

Pityrogrammin

Structural Information

Molecular Formula

C₁₇H₁₄O₆

SMILES

CC1=C(C2=C(C(=C1O)OC)OC(=C(C2=O)O)C3=CC=CC=C3)O

InChI

InChI=1S/C17H14O6/c1-8-11(18)10-13(20)14(21)15(9-6-4-3-5-7-9)23-16(10)17(22-2)12(8)19/h3-7,18-19,21H,1-2H3

InChIKey

YFIWRRATEOOANM-UHFFFAOYSA-N

Compound name

3,5,7-trihydroxy-8-methoxy-6-methyl-2-phenylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.07904 Da
Monoisotopic Mass: 3.2
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]+	315.086316	168.5
[M+Na]+	337.068258	179.8
[M-H]-	313.071764	174.8
[M+NH4]+	332.112863	181.6
[M+K]+	353.042198	177.0
[M+H-H2O]+	297.076300	161.1
[M+HCOO]-	359.077241	187.2
[M+CH3COO]-	373.092891	202.9
[M+Na-2H]-	335.053706	172.7
[M]+	314.07849142	173.4
[M]-	314.07958858	173.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.