CID 3067981

82560-57-4

Structural Information

Molecular Formula
C22H34N2O5S
SMILES
CCCCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C22H34N2O5S/c1-7-8-14-27-19(25)12-13-24(16(2)3)30-23(6)21(26)28-18-11-9-10-17-15-22(4,5)29-20(17)18/h9-11,16H,7-8,12-15H2,1-6H3
InChIKey
PSZQRDYEWGPHHN-UHFFFAOYSA-N
Compound name
butyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.21884 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22612 209.4
[M+Na]+ 461.20806 211.7
[M-H]- 437.21156 215.5
[M+NH4]+ 456.25266 223.2
[M+K]+ 477.18200 213.0
[M+H-H2O]+ 421.21610 202.7
[M+HCOO]- 483.21704 223.7
[M+CH3COO]- 497.23269 239.0
[M+Na-2H]- 459.19351 206.6
[M]+ 438.21829 220.6
[M]- 438.21939 220.6
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.