CID 296870

Nsc167411

Structural Information

Molecular Formula
C19H16O9
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C19H16O9/c20-13-9-3-1-2-4-11(9)27-12-6-5-8(7-10(12)13)26-19-16(23)14(21)15(22)17(28-19)18(24)25/h1-7,14-17,19,21-23H,(H,24,25)
InChIKey
HJQHEJWZHVHCSL-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-(9-oxoxanthen-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.07944 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.08672 182.7
[M+Na]+ 411.06866 190.9
[M-H]- 387.07216 188.3
[M+NH4]+ 406.11326 190.6
[M+K]+ 427.04260 190.6
[M+H-H2O]+ 371.07670 174.3
[M+HCOO]- 433.07764 194.4
[M+CH3COO]- 447.09329 214.7
[M+Na-2H]- 409.05411 186.8
[M]+ 388.07889 186.2
[M]- 388.07999 186.2
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.