CID 3067979

82560-53-0

Structural Information

Molecular Formula
C23H28N2O6S
SMILES
CCOC(=O)CN(C1=CC=C(C=C1)OC)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C23H28N2O6S/c1-6-29-20(26)15-25(17-10-12-18(28-5)13-11-17)32-24(4)22(27)30-19-9-7-8-16-14-23(2,3)31-21(16)19/h7-13H,6,14-15H2,1-5H3
InChIKey
VKAXCLNHFJGFGD-UHFFFAOYSA-N
Compound name
ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-4-methoxyanilino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1668 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.17408 210.5
[M+Na]+ 483.15602 214.6
[M-H]- 459.15952 220.6
[M+NH4]+ 478.20062 223.3
[M+K]+ 499.12996 215.9
[M+H-H2O]+ 443.16406 202.8
[M+HCOO]- 505.16500 227.4
[M+CH3COO]- 519.18065 240.5
[M+Na-2H]- 481.14147 210.3
[M]+ 460.16625 222.1
[M]- 460.16735 222.1
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

No patent data available for this compound.