CID 3067975

82560-49-4

Structural Information

Molecular Formula
C22H32N2O5S
SMILES
CCOC(=O)CN(C1CCCCC1)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C22H32N2O5S/c1-5-27-19(25)15-24(17-11-7-6-8-12-17)30-23(4)21(26)28-18-13-9-10-16-14-22(2,3)29-20(16)18/h9-10,13,17H,5-8,11-12,14-15H2,1-4H3
InChIKey
AXZWUUHNEYPFFD-UHFFFAOYSA-N
Compound name
ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.2032 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21048 205.1
[M+Na]+ 459.19242 206.2
[M-H]- 435.19592 213.7
[M+NH4]+ 454.23702 218.5
[M+K]+ 475.16636 207.3
[M+H-H2O]+ 419.20046 197.8
[M+HCOO]- 481.20140 217.8
[M+CH3COO]- 495.21705 235.4
[M+Na-2H]- 457.17787 203.2
[M]+ 436.20265 210.4
[M]- 436.20375 210.4
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.