CID 3064629

105124-62-7

Structural Information

Molecular Formula

C₁₆H₂₁NO₃

SMILES

C1C[C@H]2[C@H](C3=CC=CC=C3C1)OCCN2CCC(=O)O

InChI

InChI=1S/C16H21NO3/c18-15(19)8-9-17-10-11-20-16-13-6-2-1-4-12(13)5-3-7-14(16)17/h1-2,4,6,14,16H,3,5,7-11H2,(H,18,19)/t14-,16-/m0/s1

InChIKey

UNVKLUXPXTUVIT-HOCLYGCPSA-N

Compound name

3-[(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-6-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.15213 Da
Monoisotopic Mass: -0.5
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]+	276.159406	159.3
[M+Na]+	298.141348	162.8
[M-H]-	274.144854	162.6
[M+NH4]+	293.185953	173.0
[M+K]+	314.115288	164.0
[M+H-H2O]+	258.149390	153.0
[M+HCOO]-	320.150331	171.4
[M+CH3COO]-	334.165981	168.7
[M+Na-2H]-	296.126796	163.8
[M]+	275.15158142	153.7
[M]-	275.15267858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.