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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 161.3
[M+Na]+ 309.07336 169.3
[M-H]- 285.07686 163.8
[M+NH4]+ 304.11796 175.9
[M+K]+ 325.04730 166.2
[M+H-H2O]+ 269.08140 154.9
[M+HCOO]- 331.08234 176.3
[M+CH3COO]- 345.09799 196.5
[M+Na-2H]- 307.05881 166.9
[M]+ 286.08359 162.5
[M]- 286.08469 162.5
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