CID 5743016

Chembl497344

Structural Information

Molecular Formula
C29H28N4O4
SMILES
CCCCCCCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C4=NC5=C(C=C4)C(=O)C=C(C5=O)N
InChI
InChI=1S/C29H28N4O4/c1-2-3-4-5-6-9-14-37-29(36)23-15-19-17-10-7-8-11-21(17)31-25(19)27(33-23)22-13-12-18-24(34)16-20(30)28(35)26(18)32-22/h7-8,10-13,15-16,31H,2-6,9,14,30H2,1H3
InChIKey
DCMVILAGNBXCPJ-UHFFFAOYSA-N
Compound name
octyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

496.21106 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21834 224.5
[M+Na]+ 519.20028 232.1
[M-H]- 495.20378 228.4
[M+NH4]+ 514.24488 230.7
[M+K]+ 535.17422 223.8
[M+H-H2O]+ 479.20832 212.8
[M+HCOO]- 541.20926 237.9
[M+CH3COO]- 555.22491 230.5
[M+Na-2H]- 517.18573 224.0
[M]+ 496.21051 228.7
[M]- 496.21161 228.7
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.