CID 3067999

82560-78-9

Structural Information

Molecular Formula
C23H26N2O6S
SMILES
CCOC(=O)CN(C(=O)C1=CC=CC=C1)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C23H26N2O6S/c1-5-29-19(26)15-25(21(27)16-10-7-6-8-11-16)32-24(4)22(28)30-18-13-9-12-17-14-23(2,3)31-20(17)18/h6-13H,5,14-15H2,1-4H3
InChIKey
SCWJXBZKZUDNNT-UHFFFAOYSA-N
Compound name
ethyl 2-[benzoyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

458.15115 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.15843 210.5
[M+Na]+ 481.14037 213.7
[M-H]- 457.14387 220.3
[M+NH4]+ 476.18497 222.9
[M+K]+ 497.11431 215.0
[M+H-H2O]+ 441.14841 202.9
[M+HCOO]- 503.14935 226.5
[M+CH3COO]- 517.16500 238.8
[M+Na-2H]- 479.12582 209.9
[M]+ 458.15060 220.3
[M]- 458.15170 220.3
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