CID 3067985

82560-63-2

Structural Information

Molecular Formula
C21H32N2O5S
SMILES
CCC(C)N(CCC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C21H32N2O5S/c1-7-15(3)23(13-12-18(24)26-8-2)29-22(6)20(25)27-17-11-9-10-16-14-21(4,5)28-19(16)17/h9-11,15H,7-8,12-14H2,1-6H3
InChIKey
BLZDGFVIHNIWRZ-UHFFFAOYSA-N
Compound name
ethyl 3-[butan-2-yl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.2032 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.21048 204.9
[M+Na]+ 447.19242 207.6
[M-H]- 423.19592 211.2
[M+NH4]+ 442.23702 219.4
[M+K]+ 463.16636 209.2
[M+H-H2O]+ 407.20046 198.4
[M+HCOO]- 469.20140 219.6
[M+CH3COO]- 483.21705 236.2
[M+Na-2H]- 445.17787 202.6
[M]+ 424.20265 215.8
[M]- 424.20375 215.8
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.