CID 11609425

Jtv7we7t5t

Structural Information

Molecular Formula

C₁₇H₂₁NO₅

SMILES

COC1=C(C=C2C=CN(C(=O)CC2=C1)CCC3OCCO3)OC

InChI

InChI=1S/C17H21NO5/c1-20-14-9-12-3-5-18(6-4-17-22-7-8-23-17)16(19)11-13(12)10-15(14)21-2/h3,5,9-10,17H,4,6-8,11H2,1-2H3

InChIKey

NPAQKATYYLLTKM-UHFFFAOYSA-N

Compound name

3-[2-(1,3-dioxolan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 78
Patents: 319.14197 Da
Monoisotopic Mass: 1.4
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]+	320.149246	170.4
[M+Na]+	342.131188	176.2
[M-H]-	318.134694	178.8
[M+NH4]+	337.175793	182.8
[M+K]+	358.105128	179.5
[M+H-H2O]+	302.139230	163.5
[M+HCOO]-	364.140171	187.5
[M+CH3COO]-	378.155821	207.1
[M+Na-2H]-	340.116636	172.8
[M]+	319.14142142	172.1
[M]-	319.14251858	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe