CID 3068004

82560-84-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

440.1617 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16898 204.5
[M+Na]+ 463.15092 207.5
[M-H]- 439.15442 211.0
[M+NH4]+ 458.19552 218.1
[M+K]+ 479.12486 210.2
[M+H-H2O]+ 423.15896 198.1
[M+HCOO]- 485.15990 220.1
[M+CH3COO]- 499.17555 235.5
[M+Na-2H]- 461.13637 203.6
[M]+ 440.16115 217.1
[M]- 440.16225 217.1
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