CID 3068002

82560-82-5

Structural Information

Molecular Formula
C23H26N2O7S
SMILES
CCOC(=O)CN(C(=O)OC1=CC=CC=C1)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C23H26N2O7S/c1-5-29-19(26)15-25(22(28)30-17-11-7-6-8-12-17)33-24(4)21(27)31-18-13-9-10-16-14-23(2,3)32-20(16)18/h6-13H,5,14-15H2,1-4H3
InChIKey
ZDVRLGCPWAVXEY-UHFFFAOYSA-N
Compound name
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

474.14606 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.15334 213.0
[M+Na]+ 497.13528 215.9
[M-H]- 473.13878 222.8
[M+NH4]+ 492.17988 224.6
[M+K]+ 513.10922 218.1
[M+H-H2O]+ 457.14332 205.3
[M+HCOO]- 519.14426 229.2
[M+CH3COO]- 533.15991 240.3
[M+Na-2H]- 495.12073 212.8
[M]+ 474.14551 224.1
[M]- 474.14661 224.1
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