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

33
Patents

316.0583 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06558 165.6
[M+Na]+ 339.04752 175.6
[M-H]- 315.05102 167.8
[M+NH4]+ 334.09212 178.5
[M+K]+ 355.02146 172.9
[M+H-H2O]+ 299.05556 159.2
[M+HCOO]- 361.05650 180.8
[M+CH3COO]- 375.07215 201.1
[M+Na-2H]- 337.03297 170.6
[M]+ 316.05775 169.5
[M]- 316.05885 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.