CID 3011654

Chembl347211

Structural Information

Molecular Formula
C25H18N4O5
SMILES
CC1=C2C3=CC=CC=C3NC2=C(N=C1C(=O)OC)C4=NC5=C(C=C4)C(=O)C=C(C5=O)NC(=O)C
InChI
InChI=1S/C25H18N4O5/c1-11-19-13-6-4-5-7-15(13)27-23(19)22(29-20(11)25(33)34-3)16-9-8-14-18(31)10-17(26-12(2)30)24(32)21(14)28-16/h4-10,27H,1-3H3,(H,26,30)
InChIKey
JNJRCOSFPJAESW-UHFFFAOYSA-N
Compound name
methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

454.12772 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13500 209.1
[M+Na]+ 477.11694 219.0
[M-H]- 453.12044 214.8
[M+NH4]+ 472.16154 217.3
[M+K]+ 493.09088 212.8
[M+H-H2O]+ 437.12498 198.7
[M+HCOO]- 499.12592 223.8
[M+CH3COO]- 513.14157 217.3
[M+Na-2H]- 475.10239 210.1
[M]+ 454.12717 213.7
[M]- 454.12827 213.7
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

No patent data available for this compound.