CID 165889982

4-{[(9h-fluoren-9-yl)methoxy]carbonyl}-1,4-oxazepane-5-carboxylic acid

Structural Information

Molecular Formula

C₂₁H₂₁NO₅

SMILES

C1COCCN(C1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C21H21NO5/c23-20(24)19-9-11-26-12-10-22(19)21(25)27-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18-19H,9-13H2,(H,23,24)

InChIKey

KNOJACBSXCDGLK-UHFFFAOYSA-N

Compound name

4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.14197 Da
Monoisotopic Mass: 2.9
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]+	368.149246	183.8
[M+Na]+	390.131188	187.9
[M-H]-	366.134694	190.9
[M+NH4]+	385.175793	195.4
[M+K]+	406.105128	188.9
[M+H-H2O]+	350.139230	177.1
[M+HCOO]-	412.140171	197.2
[M+CH3COO]-	426.155821	192.6
[M+Na-2H]-	388.116636	184.4
[M]+	367.14142142	181.1
[M]-	367.14251858	181.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.