CID 3067964

82560-35-8

Structural Information

Molecular Formula
C18H24N2O7S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(CC(=O)OC)CC(=O)OC)C
InChI
InChI=1S/C18H24N2O7S/c1-18(2)9-12-7-6-8-13(16(12)27-18)26-17(23)19(3)28-20(10-14(21)24-4)11-15(22)25-5/h6-8H,9-11H2,1-5H3
InChIKey
GWOAVIJKUNFHGG-UHFFFAOYSA-N
Compound name
methyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(2-methoxy-2-oxoethyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

412.13043 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.13771 193.8
[M+Na]+ 435.11965 198.6
[M+NH4]+ 430.16425 199.0
[M+K]+ 451.09359 195.4
[M-H]- 411.12315 194.2
[M+Na-2H]- 433.10510 195.1
[M]+ 412.12988 194.6
[M]- 412.13098 194.6
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

patents stripe