CID 375819

Nsc655983

Structural Information

Molecular Formula

C₂₂H₂₅NO₅

SMILES

CC(C)(C)OC(=O)NCCC1=C2C(=CC=C1)C3=CC=CC(=C3O2)CCC(=O)O

InChI

InChI=1S/C22H25NO5/c1-22(2,3)28-21(26)23-13-12-15-7-5-9-17-16-8-4-6-14(10-11-18(24)25)19(16)27-20(15)17/h4-9H,10-13H2,1-3H3,(H,23,26)(H,24,25)

InChIKey

KLZXPQBAAPCKCE-UHFFFAOYSA-N

Compound name

3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 383.17328 Da
Monoisotopic Mass: 4.4
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]+	384.180556	193.6
[M+Na]+	406.162498	200.2
[M-H]-	382.166004	198.5
[M+NH4]+	401.207103	207.1
[M+K]+	422.136438	197.8
[M+H-H2O]+	366.170540	187.0
[M+HCOO]-	428.171481	211.7
[M+CH3COO]-	442.187131	220.3
[M+Na-2H]-	404.147946	197.2
[M]+	383.17273142	200.7
[M]-	383.17382858	200.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.