CID 3049882

Dtxsid30215625

Structural Information

Molecular Formula

C₁₈H₂₀N₂O₃

SMILES

CCOC(=O)[C@H]1CC(=O)N2C3=CC=CC=C3C4=C2[C@H]1N(CC4)C

InChI

InChI=1S/C18H20N2O3/c1-3-23-18(22)13-10-15(21)20-14-7-5-4-6-11(14)12-8-9-19(2)16(13)17(12)20/h4-7,13,16H,3,8-10H2,1-2H3/t13-,16-/m0/s1

InChIKey

GLIOHEDJTIBUSF-BBRMVZONSA-N

Compound name

ethyl (4S,5S)-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.1474 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]+	313.154676	173.4
[M+Na]+	335.136618	182.0
[M-H]-	311.140124	176.2
[M+NH4]+	330.181223	190.7
[M+K]+	351.110558	177.3
[M+H-H2O]+	295.144660	165.2
[M+HCOO]-	357.145601	187.7
[M+CH3COO]-	371.161251	183.9
[M+Na-2H]-	333.122066	175.6
[M]+	312.14685142	175.9
[M]-	312.14794858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.