CID 3461265

Cartorimine

Structural Information

Molecular Formula
C15H14O6
SMILES
C1=CC(=CC=C1C2C(C3C(=O)C=CC2(O3)CO)C(=O)O)O
InChI
InChI=1S/C15H14O6/c16-7-15-6-5-10(18)13(21-15)11(14(19)20)12(15)8-1-3-9(17)4-2-8/h1-6,11-13,16-17H,7H2,(H,19,20)
InChIKey
IJGLRFRYPAUECC-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

290.07904 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08632 161.4
[M+Na]+ 313.06826 169.3
[M-H]- 289.07176 164.9
[M+NH4]+ 308.11286 179.0
[M+K]+ 329.04220 166.8
[M+H-H2O]+ 273.07630 156.9
[M+HCOO]- 335.07724 176.5
[M+CH3COO]- 349.09289 194.3
[M+Na-2H]- 311.05371 165.1
[M]+ 290.07849 162.1
[M]- 290.07959 162.1
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.