CID 2871916

Redd1 inducer

Structural Information

Molecular Formula

C₂₃H₂₆N₂O₄

SMILES

C1CCN(CC1)C2=C3C=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCCCCC(=O)O

InChI

InChI=1S/C23H26N2O4/c26-20(27)10-3-1-6-15-25-22(28)17-9-7-8-16-19(24-13-4-2-5-14-24)12-11-18(21(16)17)23(25)29/h7-9,11-12H,1-6,10,13-15H2,(H,26,27)

InChIKey

MBIOYMJZOCQPAE-UHFFFAOYSA-N

Compound name

6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 394.18927 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.196546	196.4
[M+Na]+	417.178488	200.3
[M-H]-	393.181994	198.2
[M+NH4]+	412.223093	205.6
[M+K]+	433.152428	194.4
[M+H-H2O]+	377.186530	185.6
[M+HCOO]-	439.187471	205.6
[M+CH3COO]-	453.203121	223.4
[M+Na-2H]-	415.163936	196.3
[M]+	394.18872142	194.5
[M]-	394.18981858	194.5

Literature stripe

literature stripe

Patent stripe

patents stripe