CID 3072837

1h-pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, tri-2-propenyl ester

Structural Information

Molecular Formula
C23H18N2O8
SMILES
C=CCOC(=O)C1=CC(=NC2=C1C3=C(C=C(N3)C(=O)OCC=C)C(=O)C2=O)C(=O)OCC=C
InChI
InChI=1S/C23H18N2O8/c1-4-7-31-21(28)12-10-14(22(29)32-8-5-2)25-18-16(12)17-13(19(26)20(18)27)11-15(24-17)23(30)33-9-6-3/h4-6,10-11,24H,1-3,7-9H2
InChIKey
MXMHCKQBHHKBSK-UHFFFAOYSA-N
Compound name
tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.10632 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11360 200.5
[M+Na]+ 473.09554 207.8
[M-H]- 449.09904 201.9
[M+NH4]+ 468.14014 209.4
[M+K]+ 489.06948 203.3
[M+H-H2O]+ 433.10358 192.8
[M+HCOO]- 495.10452 214.6
[M+CH3COO]- 509.12017 231.1
[M+Na-2H]- 471.08099 197.6
[M]+ 450.10577 207.3
[M]- 450.10687 207.3
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.