CID 6478367

Chembl53593

Structural Information

Molecular Formula
C17H14O6
SMILES
CC1=C(C(=C(C(=C1O)C(=O)/C=C(/C2=CC=CC=C2)\O)O)C=O)O
InChI
InChI=1S/C17H14O6/c1-9-15(21)11(8-18)17(23)14(16(9)22)13(20)7-12(19)10-5-3-2-4-6-10/h2-8,19,21-23H,1H3/b12-7-
InChIKey
KYSXBHLZISVBJR-GHXNOFRVSA-N
Compound name
2,4,6-trihydroxy-3-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-5-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.07904 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.086316 168.6
[M+Na]+ 337.068258 176.3
[M-H]- 313.071764 171.0
[M+NH4]+ 332.112863 180.5
[M+K]+ 353.042198 171.9
[M+H-H2O]+ 297.076300 161.9
[M+HCOO]- 359.077241 185.6
[M+CH3COO]- 373.092891 199.5
[M+Na-2H]- 335.053706 167.5
[M]+ 314.07849142 168.6
[M]- 314.07958858 168.6
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.