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]+ 403.10238 184.9
[M+Na]+ 425.08432 189.9
[M-H]- 401.08782 183.9
[M+NH4]+ 420.12892 193.4
[M+K]+ 441.05826 188.3
[M+H-H2O]+ 385.09236 178.5
[M+HCOO]- 447.09330 196.9
[M+CH3COO]- 461.10895 219.7
[M+Na-2H]- 423.06977 180.6
[M]+ 402.09455 188.5
[M]- 402.09565 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.