CID 120693

Piscidic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₇

SMILES

C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O

InChI

InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)

InChIKey

TUODPMGCCJSJRH-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 15
References: 283
Patents: 256.0583 Da
Monoisotopic Mass: -0.5
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]+	257.06558	152.2
[M+Na]+	279.04752	156.8
[M-H]-	255.05102	149.0
[M+NH4]+	274.09212	164.9
[M+K]+	295.02146	155.3
[M+H-H2O]+	239.05556	147.1
[M+HCOO]-	301.05650	165.7
[M+CH3COO]-	315.07215	182.9
[M+Na-2H]-	277.03297	153.7
[M]+	256.05775	150.1
[M]-	256.05885	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe