CID 3067973

82560-47-2

Structural Information

Molecular Formula
C20H30N2O5S
SMILES
CCC(C)N(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C20H30N2O5S/c1-7-14(3)22(13-17(23)25-8-2)28-21(6)19(24)26-16-11-9-10-15-12-20(4,5)27-18(15)16/h9-11,14H,7-8,12-13H2,1-6H3
InChIKey
SRPJCMUOPPCLMO-UHFFFAOYSA-N
Compound name
ethyl 2-[butan-2-yl-[(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

410.18753 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.194806 200.4
[M+Na]+ 433.176748 203.6
[M-H]- 409.180254 207.0
[M+NH4]+ 428.221353 215.4
[M+K]+ 449.150688 205.4
[M+H-H2O]+ 393.184790 194.0
[M+HCOO]- 455.185731 215.4
[M+CH3COO]- 469.201381 233.3
[M+Na-2H]- 431.162196 198.5
[M]+ 410.18698142 211.0
[M]- 410.18807858 211.0
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.