CID 3067983

82560-59-6

Structural Information

Molecular Formula
C21H32N2O5S
SMILES
CCCCN(CCC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C21H32N2O5S/c1-6-8-13-23(14-12-18(24)26-7-2)29-22(5)20(25)27-17-11-9-10-16-15-21(3,4)28-19(16)17/h9-11H,6-8,12-15H2,1-5H3
InChIKey
ZHYQSGSVBIYPRN-UHFFFAOYSA-N
Compound name
ethyl 3-[butyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

424.2032 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.21048 204.7
[M+Na]+ 447.19242 207.7
[M-H]- 423.19592 211.0
[M+NH4]+ 442.23702 219.2
[M+K]+ 463.16636 208.7
[M+H-H2O]+ 407.20046 197.9
[M+HCOO]- 469.20140 220.4
[M+CH3COO]- 483.21705 235.3
[M+Na-2H]- 445.17787 203.3
[M]+ 424.20265 216.2
[M]- 424.20375 216.2
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