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

literature stripe

Patent stripe

patents stripe