CID 2680

Dtxsid60860400

Structural Information

Molecular Formula

C₁₇H₂₃NO₄

SMILES

C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O

InChI

InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)

InChIKey

FHRSHSOEWXUORL-UHFFFAOYSA-N

Compound name

3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 88
References: 71943
Patents: 305.16272 Da
Monoisotopic Mass: -0.4
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]+	306.169996	172.6
[M+Na]+	328.151938	175.0
[M-H]-	304.155444	176.0
[M+NH4]+	323.196543	185.5
[M+K]+	344.125878	172.1
[M+H-H2O]+	288.159980	164.6
[M+HCOO]-	350.160921	189.6
[M+CH3COO]-	364.176571	204.2
[M+Na-2H]-	326.137386	171.2
[M]+	305.16217142	168.6
[M]-	305.16326858	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe