CID 274127

Nsc119915

Structural Information

Molecular Formula

C₁₆H₁₂O₇

SMILES

C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)CCC(=O)O)O)O

InChI

InChI=1S/C16H12O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18)14(22)16(9)23-15(8)13(10)21/h1-2,4-5,17,21-22H,3,6H2,(H,19,20)

InChIKey

OCMFSQMNSIPSJS-UHFFFAOYSA-N

Compound name

3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 32
Patents: 316.0583 Da
Monoisotopic Mass: 0.6
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]+	317.065576	165.6
[M+Na]+	339.047518	175.6
[M-H]-	315.051024	167.8
[M+NH4]+	334.092123	178.5
[M+K]+	355.021458	172.9
[M+H-H2O]+	299.055560	159.2
[M+HCOO]-	361.056501	180.8
[M+CH3COO]-	375.072151	201.1
[M+Na-2H]-	337.032966	170.6
[M]+	316.05775142	169.5
[M]-	316.05884858	169.5

Literature stripe

literature stripe

Patent stripe

patents stripe