CID 65661

Adosupine

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₃

SMILES

CC(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3N(C2=O)C

InChI

InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)

InChIKey

KLSKLNWJEDXFSD-UHFFFAOYSA-N

Compound name

N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 43
Patents: 294.10043 Da
Monoisotopic Mass: 2.2
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]+	295.107706	164.1
[M+Na]+	317.089648	174.7
[M-H]-	293.093154	171.1
[M+NH4]+	312.134253	180.0
[M+K]+	333.063588	175.2
[M+H-H2O]+	277.097690	158.0
[M+HCOO]-	339.098631	186.3
[M+CH3COO]-	353.114281	208.2
[M+Na-2H]-	315.075096	170.8
[M]+	294.09988142	166.0
[M]-	294.10097858	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe