CID 3067987

82560-66-5

Structural Information

Molecular Formula
C23H36N2O5S
SMILES
CCCCCCN(CCC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C23H36N2O5S/c1-6-8-9-10-15-25(16-14-20(26)28-7-2)31-24(5)22(27)29-19-13-11-12-18-17-23(3,4)30-21(18)19/h11-13H,6-10,14-17H2,1-5H3
InChIKey
XWXLSGZUTPXEDM-UHFFFAOYSA-N
Compound name
ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-hexylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.2345 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.24178 213.5
[M+Na]+ 475.22372 215.7
[M-H]- 451.22722 219.4
[M+NH4]+ 470.26832 226.9
[M+K]+ 491.19766 216.2
[M+H-H2O]+ 435.23176 206.4
[M+HCOO]- 497.23270 228.6
[M+CH3COO]- 511.24835 241.0
[M+Na-2H]- 473.20917 211.3
[M]+ 452.23395 225.7
[M]- 452.23505 225.7
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.