CID 3067973

82560-47-2

Structural Information

Molecular Formula
C20H30N2O5S
SMILES
CCC(C)N(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C20H30N2O5S/c1-7-14(3)22(13-17(23)25-8-2)28-21(6)19(24)26-16-11-9-10-15-12-20(4,5)27-18(15)16/h9-11,14H,7-8,12-13H2,1-6H3
InChIKey
SRPJCMUOPPCLMO-UHFFFAOYSA-N
Compound name
ethyl 2-[butan-2-yl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.18753 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19481 200.4
[M+Na]+ 433.17675 203.6
[M-H]- 409.18025 207.0
[M+NH4]+ 428.22135 215.4
[M+K]+ 449.15069 205.4
[M+H-H2O]+ 393.18479 194.0
[M+HCOO]- 455.18573 215.4
[M+CH3COO]- 469.20138 233.3
[M+Na-2H]- 431.16220 198.5
[M]+ 410.18698 211.0
[M]- 410.18808 211.0
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.