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

7
Patents

450.21884 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.226116 209.5
[M+Na]+ 473.208058 210.0
[M-H]- 449.211564 217.8
[M+NH4]+ 468.252663 222.2
[M+K]+ 489.181998 211.0
[M+H-H2O]+ 433.216100 202.0
[M+HCOO]- 495.217041 221.8
[M+CH3COO]- 509.232691 238.3
[M+Na-2H]- 471.193506 207.0
[M]+ 450.21829142 215.1
[M]- 450.21938858 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