CID 6479225

(3e,5e)-3,5-bis(3,4,5-trihydroxybenzylidene)tetrahydro-4h-pyran-4-one

Structural Information

Molecular Formula
C19H16O8
SMILES
C\1OC/C(=C\C2=CC(=C(C(=C2)O)O)O)/C(=O)/C1=C/C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C19H16O8/c20-13-3-9(4-14(21)18(13)25)1-11-7-27-8-12(17(11)24)2-10-5-15(22)19(26)16(23)6-10/h1-6,20-23,25-26H,7-8H2/b11-1+,12-2+
InChIKey
OCFQBQYQSYRHIT-NJDSBKIZSA-N
Compound name
(3E,5E)-3,5-bis[(3,4,5-trihydroxyphenyl)methylidene]oxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.0845 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09178 184.7
[M+Na]+ 395.07372 191.7
[M-H]- 371.07722 188.3
[M+NH4]+ 390.11832 191.6
[M+K]+ 411.04766 187.3
[M+H-H2O]+ 355.08176 176.9
[M+HCOO]- 417.08270 196.1
[M+CH3COO]- 431.09835 206.6
[M+Na-2H]- 393.05917 182.7
[M]+ 372.08395 181.2
[M]- 372.08505 181.2
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

No patent data available for this compound.