CID 14876951

Schembl7174622

Structural Information

Molecular Formula
C20H30N2O5S
SMILES
CCOC(=O)CCN(C(C)C)SNCC(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C20H30N2O5S/c1-6-25-17(23)10-11-22(14(2)3)28-21-13-18(24)26-16-9-7-8-15-12-20(4,5)27-19(15)16/h7-9,14,21H,6,10-13H2,1-5H3
InChIKey
UFPBEOUEIWBEML-UHFFFAOYSA-N
Compound name
ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-propan-2-ylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

410.18753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.194806 199.8
[M+Na]+ 433.176748 202.7
[M-H]- 409.180254 204.8
[M+NH4]+ 428.221353 214.1
[M+K]+ 449.150688 203.1
[M+H-H2O]+ 393.184790 193.4
[M+HCOO]- 455.185731 214.3
[M+CH3COO]- 469.201381 230.7
[M+Na-2H]- 431.162196 198.6
[M]+ 410.18698142 209.2
[M]- 410.18807858 209.2
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