CID 5484964

3h-naphtho[1,2,3-de]quinoline-1-carboxylic acid, 6-[(4-chlorophenyl)amino]-2,7-dihydro-4-methyl-2,7-dioxo-, ethyl ester

Structural Information

Molecular Formula
C26H19ClN2O4
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=C(C(=C24)NC1=O)C)NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H19ClN2O4/c1-3-33-26(32)22-19-16-6-4-5-7-17(16)24(30)20-18(28-15-10-8-14(27)9-11-15)12-13(2)23(21(19)20)29-25(22)31/h4-12,28H,3H2,1-2H3,(H,29,31)
InChIKey
PNTKMGYQLRLHDL-UHFFFAOYSA-N
Compound name
ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.10333 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11061 208.9
[M+Na]+ 481.09255 218.9
[M-H]- 457.09605 215.2
[M+NH4]+ 476.13715 219.3
[M+K]+ 497.06649 211.4
[M+H-H2O]+ 441.10059 198.8
[M+HCOO]- 503.10153 220.0
[M+CH3COO]- 517.11718 217.3
[M+Na-2H]- 479.07800 212.1
[M]+ 458.10278 214.9
[M]- 458.10388 214.9
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.