CID 883302

428845-48-1

Structural Information

Molecular Formula

C₂₀H₁₈O₅

SMILES

CC1=CC2=C(C(=C(C(=O)O2)CC3=CC=CC=C3)C)C(=C1)OCC(=O)O

InChI

InChI=1S/C20H18O5/c1-12-8-16(24-11-18(21)22)19-13(2)15(20(23)25-17(19)9-12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22)

InChIKey

BUXSBYXHQMQTOF-UHFFFAOYSA-N

Compound name

2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 338.11542 Da
Monoisotopic Mass: 3.7
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]+	339.122696	177.4
[M+Na]+	361.104638	186.6
[M-H]-	337.108144	185.1
[M+NH4]+	356.149243	190.2
[M+K]+	377.078578	183.8
[M+H-H2O]+	321.112680	169.0
[M+HCOO]-	383.113621	197.2
[M+CH3COO]-	397.129271	211.4
[M+Na-2H]-	359.090086	181.0
[M]+	338.11487142	183.1
[M]-	338.11596858	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe