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]+ 419.133646 190.1
[M+Na]+ 441.115588 192.4
[M-H]- 417.119094 189.7
[M+NH4]+ 436.160193 196.0
[M+K]+ 457.089528 191.6
[M+H-H2O]+ 401.123630 183.0
[M+HCOO]- 463.124571 190.8
[M+CH3COO]- 477.140221 224.5
[M+Na-2H]- 439.101036 182.8
[M]+ 418.12582142 195.1
[M]- 418.12691858 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.