CID 3067988

82560-67-6

Structural Information

Molecular Formula
C23H34N2O5S
SMILES
CCOC(=O)CCN(C1CCCCC1)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C23H34N2O5S/c1-5-28-20(26)14-15-25(18-11-7-6-8-12-18)31-24(4)22(27)29-19-13-9-10-17-16-23(2,3)30-21(17)19/h9-10,13,18H,5-8,11-12,14-16H2,1-4H3
InChIKey
FPOQYGXXPOFGLM-UHFFFAOYSA-N
Compound name
ethyl 3-[cyclohexyl-[(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

450.21884 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.22612 209.5
[M+Na]+ 473.20806 210.0
[M-H]- 449.21156 217.8
[M+NH4]+ 468.25266 222.2
[M+K]+ 489.18200 211.0
[M+H-H2O]+ 433.21610 202.0
[M+HCOO]- 495.21704 221.8
[M+CH3COO]- 509.23269 238.3
[M+Na-2H]- 471.19351 207.0
[M]+ 450.21829 215.1
[M]- 450.21939 215.1
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