CID 54730624

Xerocomic acid

Structural Information

Molecular Formula
C18H12O8
SMILES
C1=CC(=CC=C1/C(=C\2/C(=C(C(=O)O2)C3=CC(=C(C=C3)O)O)O)/C(=O)O)O
InChI
InChI=1S/C18H12O8/c19-10-4-1-8(2-5-10)14(17(23)24)16-15(22)13(18(25)26-16)9-3-6-11(20)12(21)7-9/h1-7,19-22H,(H,23,24)/b16-14+
InChIKey
LJVSOLKVNIGBDE-JQIJEIRASA-N
Compound name
(2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

356.05322 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06050 176.4
[M+Na]+ 379.04244 183.5
[M-H]- 355.04594 181.8
[M+NH4]+ 374.08704 185.8
[M+K]+ 395.01638 180.7
[M+H-H2O]+ 339.05048 169.8
[M+HCOO]- 401.05142 191.5
[M+CH3COO]- 415.06707 203.7
[M+Na-2H]- 377.02789 174.0
[M]+ 356.05267 175.8
[M]- 356.05377 175.8
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