CID 274107

2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C20H18O5
SMILES
C1CCC(C(C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O
InChI
InChI=1S/C20H18O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h5-10,13-14,21H,1-4H2,(H,23,24)
InChIKey
HXOZFLYYEKBTMP-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-6-oxoxanthen-9-yl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

7
Patents

338.11542 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 175.0
[M+Na]+ 361.10464 182.0
[M-H]- 337.10814 181.4
[M+NH4]+ 356.14924 187.5
[M+K]+ 377.07858 178.3
[M+H-H2O]+ 321.11268 166.8
[M+HCOO]- 383.11362 188.6
[M+CH3COO]- 397.12927 184.9
[M+Na-2H]- 359.09009 178.5
[M]+ 338.11487 173.4
[M]- 338.11597 173.4
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.