CID 3067962

82560-33-6

Structural Information

Molecular Formula
C19H26N2O6S
SMILES
CCC(=O)N(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C19H26N2O6S/c1-6-15(22)21(12-16(23)25-7-2)28-20(5)18(24)26-14-10-8-9-13-11-19(3,4)27-17(13)14/h8-10H,6-7,11-12H2,1-5H3
InChIKey
MICQOQFCKSYYML-UHFFFAOYSA-N
Compound name
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propanoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

410.15115 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15843 195.5
[M+Na]+ 433.14037 200.7
[M+NH4]+ 428.18497 201.2
[M+K]+ 449.11431 196.7
[M-H]- 409.14387 196.4
[M+Na-2H]- 431.12582 197.0
[M]+ 410.15060 196.6
[M]- 410.15170 196.6
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