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

5
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

literature stripe

Patent stripe

patents stripe