CID 3067979

82560-53-0

Structural Information

Molecular Formula

C₂₃H₂₈N₂O₆S

SMILES

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

InChI

InChI=1S/C23H28N2O6S/c1-6-29-20(26)15-25(17-10-12-18(28-5)13-11-17)32-24(4)22(27)30-19-9-7-8-16-14-23(2,3)31-21(16)19/h7-13H,6,14-15H2,1-5H3

InChIKey

VKAXCLNHFJGFGD-UHFFFAOYSA-N

Compound name

ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-4-methoxyanilino)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 460.1668 Da
Monoisotopic Mass: 5.3
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]+	461.174076	210.5
[M+Na]+	483.156018	214.6
[M-H]-	459.159524	220.6
[M+NH4]+	478.200623	223.3
[M+K]+	499.129958	215.9
[M+H-H2O]+	443.164060	202.8
[M+HCOO]-	505.165001	227.4
[M+CH3COO]-	519.180651	240.5
[M+Na-2H]-	481.141466	210.3
[M]+	460.16625142	222.1
[M]-	460.16734858	222.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.