CID 29230

Db-243724

Structural Information

Molecular Formula

C₁₆H₁₉NO₄

SMILES

COC(=O)C1C2CCC(N2)CC1C(=O)OC3=CC=CC=C3

InChI

InChI=1S/C16H19NO4/c1-20-16(19)14-12(9-10-7-8-13(14)17-10)15(18)21-11-5-3-2-4-6-11/h2-6,10,12-14,17H,7-9H2,1H3

InChIKey

RERBBBLSJAMJFJ-UHFFFAOYSA-N

Compound name

2-O-methyl 3-O-phenyl 8-azabicyclo[3.2.1]octane-2,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.1314 Da
Monoisotopic Mass: 1.8
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]+	290.138676	166.6
[M+Na]+	312.120618	170.9
[M-H]-	288.124124	169.1
[M+NH4]+	307.165223	183.0
[M+K]+	328.094558	168.0
[M+H-H2O]+	272.128660	159.5
[M+HCOO]-	334.129601	181.2
[M+CH3COO]-	348.145251	197.7
[M+Na-2H]-	310.106066	167.1
[M]+	289.13085142	164.5
[M]-	289.13194858	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.