CID 90658285

6-[3-hydroxy-2-(3,5,7-trioxononanoyl)phenyl]-3,5-dioxohexanoate

Structural Information

Molecular Formula
C21H22O9
SMILES
CCC(=O)CC(=O)CC(=O)CC(=O)C1=C(C=CC=C1O)CC(=O)CC(=O)CC(=O)O
InChI
InChI=1S/C21H22O9/c1-2-13(22)7-15(24)9-16(25)10-19(28)21-12(4-3-5-18(21)27)6-14(23)8-17(26)11-20(29)30/h3-5,27H,2,6-11H2,1H3,(H,29,30)
InChIKey
FEZACAATIBBDPS-UHFFFAOYSA-N
Compound name
6-[3-hydroxy-2-(3,5,7-trioxononanoyl)phenyl]-3,5-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

418.12637 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 190.1
[M+Na]+ 441.11559 192.4
[M-H]- 417.11909 189.7
[M+NH4]+ 436.16019 196.0
[M+K]+ 457.08953 191.6
[M+H-H2O]+ 401.12363 183.0
[M+HCOO]- 463.12457 190.8
[M+CH3COO]- 477.14022 224.5
[M+Na-2H]- 439.10104 182.8
[M]+ 418.12582 195.1
[M]- 418.12692 195.1
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.