CID 54690323

Vulpinic acid

Structural Information

Molecular Formula
C19H14O5
SMILES
COC(=O)/C(=C/1\C(=C(C(=O)O1)C2=CC=CC=C2)O)/C3=CC=CC=C3
InChI
InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+
InChIKey
OMZRMXULWNMRAE-BMRADRMJSA-N
Compound name
methyl (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

209
Patents

322.08414 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09142 172.8
[M+Na]+ 345.07336 179.7
[M-H]- 321.07686 182.4
[M+NH4]+ 340.11796 186.1
[M+K]+ 361.04730 177.0
[M+H-H2O]+ 305.08140 165.3
[M+HCOO]- 367.08234 193.4
[M+CH3COO]- 381.09799 202.9
[M+Na-2H]- 343.05881 173.0
[M]+ 322.08359 174.0
[M]- 322.08469 174.0
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