CID 54675753

Aspulvinone e

Structural Information

Molecular Formula
C17H12O5
SMILES
C1=CC(=CC=C1/C=C\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-
InChIKey
BNNVVTQUWNGKPH-ZROIWOOFSA-N
Compound name
(5Z)-4-hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

296.06848 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.075756 164.7
[M+Na]+ 319.057698 173.7
[M-H]- 295.061204 172.5
[M+NH4]+ 314.102303 178.5
[M+K]+ 335.031638 169.3
[M+H-H2O]+ 279.065740 158.1
[M+HCOO]- 341.066681 184.7
[M+CH3COO]- 355.082331 194.6
[M+Na-2H]- 317.043146 166.1
[M]+ 296.06793142 164.5
[M]- 296.06902858 164.5
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