CID 11612414

Chembl477484

Structural Information

Molecular Formula
C23H20BrN3O3
SMILES
CC1=CC=CC=C1NC(=O)CCCC2=C(C3=CC=CC=C3N2)C4=C(C(=O)NC4=O)Br
InChI
InChI=1S/C23H20BrN3O3/c1-13-7-2-4-9-15(13)26-18(28)12-6-11-17-19(14-8-3-5-10-16(14)25-17)20-21(24)23(30)27-22(20)29/h2-5,7-10,25H,6,11-12H2,1H3,(H,26,28)(H,27,29,30)
InChIKey
WBWXKDADFCMXPS-UHFFFAOYSA-N
Compound name
4-[3-(4-bromo-2,5-dioxopyrrol-3-yl)-1H-indol-2-yl]-N-(2-methylphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

465.0688 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.07608 204.7
[M+Na]+ 488.05802 215.2
[M-H]- 464.06152 213.9
[M+NH4]+ 483.10262 217.3
[M+K]+ 504.03196 200.8
[M+H-H2O]+ 448.06606 202.4
[M+HCOO]- 510.06700 221.7
[M+CH3COO]- 524.08265 215.1
[M+Na-2H]- 486.04347 203.2
[M]+ 465.06825 223.5
[M]- 465.06935 223.5
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.