CID 274122

2-(4,5,6-trihydroxy-3-oxo-3h-xanthen-9-yl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C20H18O7
SMILES
C1CCC(C(C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O)C(=O)O
InChI
InChI=1S/C20H18O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h5-10,21,23-24H,1-4H2,(H,25,26)
InChIKey
CAVIJGGXNIURPI-UHFFFAOYSA-N
Compound name
2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

370.10526 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11254 181.4
[M+Na]+ 393.09448 188.6
[M-H]- 369.09798 185.7
[M+NH4]+ 388.13908 191.4
[M+K]+ 409.06842 185.5
[M+H-H2O]+ 353.10252 173.6
[M+HCOO]- 415.10346 192.0
[M+CH3COO]- 429.11911 212.3
[M+Na-2H]- 391.07993 183.1
[M]+ 370.10471 180.2
[M]- 370.10581 180.2
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