CID 22297980

4r,5r,6s-trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)

Structural Information

Molecular Formula
C15H16O7
SMILES
CC1=C(C(=CC=C1)O)C(=O)OC2C(C(C=C(C2=O)CO)O)O
InChI
InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3
InChIKey
ZJIDZZXKQOJXMR-UHFFFAOYSA-N
Compound name
[5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 2-hydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0896 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09688 165.6
[M+Na]+ 331.07882 172.8
[M-H]- 307.08232 167.7
[M+NH4]+ 326.12342 178.0
[M+K]+ 347.05276 170.0
[M+H-H2O]+ 291.08686 159.2
[M+HCOO]- 353.08780 181.3
[M+CH3COO]- 367.10345 197.8
[M+Na-2H]- 329.06427 164.4
[M]+ 308.08905 165.3
[M]- 308.09015 165.3
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.