CID 509613

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-1-benzyl-2-hydroxy-3-(isobutyl{[2-(3-methyl-2-oxo-1-imidazolidinyl)-1,3-benzothiazol-6-yl]sulfonyl}amino)propylcarbamate

Structural Information

Molecular Formula
C32H41N5O8S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)N6CCN(C6=O)C
InChI
InChI=1S/C32H41N5O8S2/c1-20(2)17-36(47(41,42)22-9-10-24-28(16-22)46-30(33-24)37-13-12-35(3)32(37)40)18-26(38)25(15-21-7-5-4-6-8-21)34-31(39)45-27-19-44-29-23(27)11-14-43-29/h4-10,16,20,23,25-27,29,38H,11-15,17-19H2,1-3H3,(H,34,39)/t23-,25-,26+,27-,29+/m0/s1
InChIKey
MLIIATFPFHWKKL-OPUPNEDUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(3-methyl-2-oxoimidazolidin-1-yl)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.2397 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.24698 247.3
[M+Na]+ 710.22892 247.1
[M-H]- 686.23242 259.9
[M+NH4]+ 705.27352 249.0
[M+K]+ 726.20286 250.7
[M+H-H2O]+ 670.23696 246.9
[M+HCOO]- 732.23790 249.7
[M+CH3COO]- 746.25355 271.2
[M+Na-2H]- 708.21437 241.8
[M]+ 687.23915 256.3
[M]- 687.24025 256.3
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.