CID 14600121

31696-09-0

Structural Information

Molecular Formula

C₁₇H₂₁NO₅

SMILES

CCOC(=O)C1CCN(CCC1=O)C(=O)OCC2=CC=CC=C2

InChI

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

InChIKey

YMPFJXQFTCDJOB-UHFFFAOYSA-N

Compound name

1-O-benzyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 319.14197 Da
Monoisotopic Mass: 1.9
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	169.0
[M+Na]+	342.131188	171.7
[M-H]-	318.134694	174.4
[M+NH4]+	337.175793	180.6
[M+K]+	358.105128	175.1
[M+H-H2O]+	302.139230	161.1
[M+HCOO]-	364.140171	186.0
[M+CH3COO]-	378.155821	205.0
[M+Na-2H]-	340.116636	169.1
[M]+	319.14142142	166.7
[M]-	319.14251858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe