CID 449159

3,6-dihydroxy-xanthene-9-propionic acid

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

C1=CC2=C(C=C1O)OC3=C(C2CCC(=O)O)C=CC(=C3)O

InChI

InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)

InChIKey

PFQGLFBMMPZYEU-UHFFFAOYSA-N

Compound name

3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 286.08414 Da
Monoisotopic Mass: 2.4
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]+	287.091416	161.3
[M+Na]+	309.073358	169.3
[M-H]-	285.076864	163.8
[M+NH4]+	304.117963	175.9
[M+K]+	325.047298	166.2
[M+H-H2O]+	269.081400	154.9
[M+HCOO]-	331.082341	176.3
[M+CH3COO]-	345.097991	196.5
[M+Na-2H]-	307.058806	166.9
[M]+	286.08359142	162.5
[M]-	286.08468858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe