CID 85982833

Apigravin

Structural Information

Molecular Formula

C₁₅H₁₆O₄

SMILES

CC(=CCC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O)C

InChI

InChI=1S/C15H16O4/c1-9(2)4-5-10-8-11-6-7-12(16)19-14(11)15(18-3)13(10)17/h4,6-8,17H,5H2,1-3H3

InChIKey

NYTURSQQJRVHPG-UHFFFAOYSA-N

Compound name

7-hydroxy-8-methoxy-6-(3-methylbut-2-enyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 260.10486 Da
Monoisotopic Mass: 3.5
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]+	261.112136	156.2
[M+Na]+	283.094078	166.0
[M-H]-	259.097584	161.0
[M+NH4]+	278.138683	172.9
[M+K]+	299.068018	163.7
[M+H-H2O]+	243.102120	150.1
[M+HCOO]-	305.103061	176.5
[M+CH3COO]-	319.118711	196.1
[M+Na-2H]-	281.079526	161.0
[M]+	260.10431142	161.2
[M]-	260.10540858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe