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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.086316	161.4
[M+Na]+	313.068258	169.3
[M-H]-	289.071764	164.9
[M+NH4]+	308.112863	179.0
[M+K]+	329.042198	166.8
[M+H-H2O]+	273.076300	156.9
[M+HCOO]-	335.077241	176.5
[M+CH3COO]-	349.092891	194.3
[M+Na-2H]-	311.053706	165.1
[M]+	290.07849142	162.1
[M]-	290.07958858	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe