CID 6320569

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(2s,3r)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

Structural Information

Molecular Formula
C28H35N3O7S2
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=CS5
InChI
InChI=1S/C28H35N3O7S2/c1-18(2)14-31(40(34,35)20-8-9-22-26(13-20)39-17-29-22)15-24(32)23(12-19-6-4-3-5-7-19)30-28(33)38-25-16-37-27-21(25)10-11-36-27/h3-9,13,17-18,21,23-25,27,32H,10-12,14-16H2,1-2H3,(H,30,33)/t21-,23-,24+,25-,27+/m0/s1
InChIKey
CUUIMBADMOHKFR-HHJUPYMQSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.19165 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.19893 233.4
[M+Na]+ 612.18087 234.0
[M-H]- 588.18437 244.0
[M+NH4]+ 607.22547 239.4
[M+K]+ 628.15481 236.0
[M+H-H2O]+ 572.18891 230.7
[M+HCOO]- 634.18985 238.9
[M+CH3COO]- 648.20550 253.5
[M+Na-2H]- 610.16632 232.0
[M]+ 589.19110 241.9
[M]- 589.19220 241.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.