CID 16066851

Petasiphenone

Structural Information

Molecular Formula
C17H14O7
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCC(=O)C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2/b6-2+
InChIKey
DPMVCMFEBYVTFB-QHHAFSJGSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

330.07394 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 171.9
[M+Na]+ 353.06316 178.4
[M-H]- 329.06666 173.8
[M+NH4]+ 348.10776 182.7
[M+K]+ 369.03710 174.7
[M+H-H2O]+ 313.07120 164.6
[M+HCOO]- 375.07214 189.0
[M+CH3COO]- 389.08779 199.8
[M+Na-2H]- 351.04861 171.6
[M]+ 330.07339 172.7
[M]- 330.07449 172.7
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