CID 3067956

82560-27-8

Structural Information

Molecular Formula
C20H28N2O7S
SMILES
CCOC(=O)CN(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C20H28N2O7S/c1-6-26-16(23)12-22(13-17(24)27-7-2)30-21(5)19(25)28-15-10-8-9-14-11-20(3,4)29-18(14)15/h8-10H,6-7,11-13H2,1-5H3
InChIKey
XHHUSSSLQJSOHC-UHFFFAOYSA-N
Compound name
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(2-ethoxy-2-oxoethyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

440.1617 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16898 202.0
[M+Na]+ 463.15092 206.5
[M+NH4]+ 458.19552 206.9
[M+K]+ 479.12486 202.8
[M-H]- 439.15442 202.3
[M+Na-2H]- 461.13637 203.0
[M]+ 440.16115 202.8
[M]- 440.16225 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe