CID 11954214

6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate

Structural Information

Molecular Formula
C14H14N2O8
SMILES
C1C(C2=C(C(=O)C(=O)C(=C2)CC(C(=O)O)N)NC1C(=O)O)C(=O)O
InChI
InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)
InChIKey
UMYDVEVERVKIFT-UHFFFAOYSA-N
Compound name
6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

338.075 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08228 170.6
[M+Na]+ 361.06422 175.3
[M+NH4]+ 356.10882 171.5
[M+K]+ 377.03816 176.8
[M-H]- 337.06772 165.6
[M+Na-2H]- 359.04967 166.8
[M]+ 338.07445 168.7
[M]- 338.07555 168.7
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

patents stripe