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

literature stripe

Patent stripe

patents stripe