CID 3067976

82560-50-7

Structural Information

Molecular Formula

C₂₃H₂₈N₂O₅S

SMILES

CCOC(=O)CN(CC1=CC=CC=C1)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C

InChI

InChI=1S/C23H28N2O5S/c1-5-28-20(26)16-25(15-17-10-7-6-8-11-17)31-24(4)22(27)29-19-13-9-12-18-14-23(2,3)30-21(18)19/h6-13H,5,14-16H2,1-4H3

InChIKey

NHIVIYUURNFTSB-UHFFFAOYSA-N

Compound name

ethyl 2-[benzyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 444.1719 Da
Monoisotopic Mass: 5.0
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]+	445.179176	208.5
[M+Na]+	467.161118	212.1
[M-H]-	443.164624	218.3
[M+NH4]+	462.205723	221.7
[M+K]+	483.135058	212.5
[M+H-H2O]+	427.169160	200.5
[M+HCOO]-	489.170101	225.2
[M+CH3COO]-	503.185751	237.0
[M+Na-2H]-	465.146566	208.4
[M]+	444.17135142	218.2
[M]-	444.17244858	218.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.