CID 16073992

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[3-[(isopropylsulfonylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C32H44N4O10S2
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)ON=C5CNS(=O)(=O)C(C)C
InChI
InChI=1S/C32H44N4O10S2/c1-20(2)17-36(48(41,42)23-10-11-29-25(15-23)27(35-46-29)16-33-47(39,40)21(3)4)18-28(37)26(14-22-8-6-5-7-9-22)34-32(38)45-30-19-44-31-24(30)12-13-43-31/h5-11,15,20-21,24,26,28,30-31,33,37H,12-14,16-19H2,1-4H3,(H,34,38)/t24-,26-,28+,30-,31+/m0/s1
InChIKey
UIQVPJHNXOZMIY-OGDVMOLWSA-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-methylpropyl-[[3-[(propan-2-ylsulfonylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.2499 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.25718 250.9
[M+Na]+ 731.23912 257.7
[M-H]- 707.24262 255.5
[M+NH4]+ 726.28372 256.4
[M+K]+ 747.21306 260.2
[M+H-H2O]+ 691.24716 239.0
[M+HCOO]- 753.24810 257.5
[M+CH3COO]- 767.26375 278.1
[M+Na-2H]- 729.22457 266.3
[M]+ 708.24935 285.3
[M]- 708.25045 285.3
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.