CID 1896338

1181-24-4

Structural Information

Molecular Formula
C28H28N2O4
SMILES
CCCCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=NC4=CC=CC=C4C(=C3)C(=O)OCCCC
InChI
InChI=1S/C28H28N2O4/c1-3-5-15-33-27(31)21-17-25(29-23-13-9-7-11-19(21)23)26-18-22(28(32)34-16-6-4-2)20-12-8-10-14-24(20)30-26/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKey
ZKOHXQGFGKJWGU-UHFFFAOYSA-N
Compound name
butyl 2-(4-butoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

456.2049 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.21218 215.7
[M+Na]+ 479.19412 222.2
[M-H]- 455.19762 220.6
[M+NH4]+ 474.23872 222.8
[M+K]+ 495.16806 216.0
[M+H-H2O]+ 439.20216 203.0
[M+HCOO]- 501.20310 231.7
[M+CH3COO]- 515.21875 235.6
[M+Na-2H]- 477.17957 218.1
[M]+ 456.20435 222.8
[M]- 456.20545 222.8
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

patents stripe