CID 3067968

82560-40-5

Structural Information

Molecular Formula
C21H30N2O7S
SMILES
CCOC(=O)CCN(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C21H30N2O7S/c1-6-27-17(24)11-12-23(14-18(25)28-7-2)31-22(5)20(26)29-16-10-8-9-15-13-21(3,4)30-19(15)16/h8-10H,6-7,11-14H2,1-5H3
InChIKey
NGVXZBGRHGTXAW-UHFFFAOYSA-N
Compound name
ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(2-ethoxy-2-oxoethyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.17737 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.18465 208.7
[M+Na]+ 477.16659 211.2
[M-H]- 453.17009 215.0
[M+NH4]+ 472.21119 221.6
[M+K]+ 493.14053 213.6
[M+H-H2O]+ 437.17463 202.1
[M+HCOO]- 499.17557 224.0
[M+CH3COO]- 513.19122 239.0
[M+Na-2H]- 475.15204 207.4
[M]+ 454.17682 221.7
[M]- 454.17792 221.7
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.