CID 44890976

886364-75-6

Structural Information

Molecular Formula

C₁₇H₂₅NO₅

SMILES

CC(C)(C)OC(=O)N(C)CC(CC1=CC=C(C=C1)OC)C(=O)O

InChI

InChI=1S/C17H25NO5/c1-17(2,3)23-16(21)18(4)11-13(15(19)20)10-12-6-8-14(22-5)9-7-12/h6-9,13H,10-11H2,1-5H3,(H,19,20)

InChIKey

XSLDMTFETIXWAX-UHFFFAOYSA-N

Compound name

2-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 323.17328 Da
Monoisotopic Mass: 2.6
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]+	324.180556	176.5
[M+Na]+	346.162498	180.3
[M-H]-	322.166004	179.6
[M+NH4]+	341.207103	190.3
[M+K]+	362.136438	180.9
[M+H-H2O]+	306.170540	169.6
[M+HCOO]-	368.171481	195.5
[M+CH3COO]-	382.187131	211.9
[M+Na-2H]-	344.147946	176.5
[M]+	323.17273142	181.6
[M]-	323.17382858	181.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe