CID 90659065

3,5-dioxo-6-[4,5,7-trihydroxy-3-(3-oxobutanoyl)naphthalen-2-yl]hexanoate

Structural Information

Molecular Formula
C20H18O9
SMILES
CC(=O)CC(=O)C1=C(C2=C(C=C(C=C2C=C1CC(=O)CC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C20H18O9/c1-9(21)2-15(25)18-10(4-12(22)6-14(24)8-17(27)28)3-11-5-13(23)7-16(26)19(11)20(18)29/h3,5,7,23,26,29H,2,4,6,8H2,1H3,(H,27,28)
InChIKey
KQWNMCHCVXVLRS-UHFFFAOYSA-N
Compound name
3,5-dioxo-6-[4,5,7-trihydroxy-3-(3-oxobutanoyl)naphthalen-2-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

402.0951 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.102376 184.9
[M+Na]+ 425.084318 189.9
[M-H]- 401.087824 183.9
[M+NH4]+ 420.128923 193.4
[M+K]+ 441.058258 188.3
[M+H-H2O]+ 385.092360 178.5
[M+HCOO]- 447.093301 196.9
[M+CH3COO]- 461.108951 219.7
[M+Na-2H]- 423.069766 180.6
[M]+ 402.09455142 188.5
[M]- 402.09564858 188.5
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.