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]+ 315.08632 168.6
[M+Na]+ 337.06826 176.3
[M-H]- 313.07176 171.0
[M+NH4]+ 332.11286 180.5
[M+K]+ 353.04220 171.9
[M+H-H2O]+ 297.07630 161.9
[M+HCOO]- 359.07724 185.6
[M+CH3COO]- 373.09289 199.5
[M+Na-2H]- 335.05371 167.5
[M]+ 314.07849 168.6
[M]- 314.07959 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.