CID 493420

Bdbm50115588

Structural Information

Molecular Formula
C17H11NO8
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C(=O)CC(=O)C(=O)O)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H11NO8/c19-12(6-14(21)16(23)24)9-5-11(13(20)7-15(22)17(25)26)18-10-4-2-1-3-8(9)10/h1-5H,6-7H2,(H,23,24)(H,25,26)
InChIKey
OUDWXYLLRFKHNC-UHFFFAOYSA-N
Compound name
4-[2-(3-carboxy-3-oxopropanoyl)quinolin-4-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.04846 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.05574 171.7
[M+Na]+ 380.03768 176.7
[M-H]- 356.04118 171.9
[M+NH4]+ 375.08228 181.3
[M+K]+ 396.01162 175.6
[M+H-H2O]+ 340.04572 164.4
[M+HCOO]- 402.04666 185.7
[M+CH3COO]- 416.06231 211.3
[M+Na-2H]- 378.02313 170.8
[M]+ 357.04791 174.5
[M]- 357.04901 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.