CID 3067970

82560-43-8

Structural Information

Molecular Formula
C22H32N2O7S
SMILES
CCC(C(=O)OCC)N(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C22H32N2O7S/c1-7-16(20(26)29-9-3)24(14-18(25)28-8-2)32-23(6)21(27)30-17-12-10-11-15-13-22(4,5)31-19(15)17/h10-12,16H,7-9,13-14H2,1-6H3
InChIKey
VPIRKLLUQNDEQS-UHFFFAOYSA-N
Compound name
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(2-ethoxy-2-oxoethyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.19302 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.20030 213.2
[M+Na]+ 491.18224 214.9
[M-H]- 467.18574 219.3
[M+NH4]+ 486.22684 225.4
[M+K]+ 507.15618 217.8
[M+H-H2O]+ 451.19028 206.8
[M+HCOO]- 513.19122 227.1
[M+CH3COO]- 527.20687 242.8
[M+Na-2H]- 489.16769 210.4
[M]+ 468.19247 226.0
[M]- 468.19357 226.0
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

No patent data available for this compound.