CID 54682513

Pulvinic acid

Structural Information

Molecular Formula
C18H12O5
SMILES
C1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=CC=C3)\C(=O)O)/OC2=O)O
InChI
InChI=1S/C18H12O5/c19-15-13(11-7-3-1-4-8-11)18(22)23-16(15)14(17(20)21)12-9-5-2-6-10-12/h1-10,19H,(H,20,21)/b16-14+
InChIKey
CMFBGFRHPQTELQ-JQIJEIRASA-N
Compound name
(2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

161
Patents

308.06848 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07576 168.2
[M+Na]+ 331.05770 175.1
[M-H]- 307.06120 176.7
[M+NH4]+ 326.10230 181.4
[M+K]+ 347.03164 171.8
[M+H-H2O]+ 291.06574 161.2
[M+HCOO]- 353.06668 187.6
[M+CH3COO]- 367.08233 198.4
[M+Na-2H]- 329.04315 168.6
[M]+ 308.06793 167.4
[M]- 308.06903 167.4
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