CID 3067974

82560-48-3

Structural Information

Molecular Formula
C24H38N2O5S
SMILES
CCCCCCCCN(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C24H38N2O5S/c1-6-8-9-10-11-12-16-26(18-21(27)29-7-2)32-25(5)23(28)30-20-15-13-14-19-17-24(3,4)31-22(19)20/h13-15H,6-12,16-18H2,1-5H3
InChIKey
JNRALLZQMIKZCK-UHFFFAOYSA-N
Compound name
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.25015 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.25743 217.9
[M+Na]+ 489.23937 219.6
[M-H]- 465.24287 223.6
[M+NH4]+ 484.28397 230.7
[M+K]+ 505.21331 220.0
[M+H-H2O]+ 449.24741 210.6
[M+HCOO]- 511.24835 232.6
[M+CH3COO]- 525.26400 243.9
[M+Na-2H]- 487.22482 215.2
[M]+ 466.24960 230.4
[M]- 466.25070 230.4
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.