CID 16074033

[(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-[(2,2,3,3,3-pentafluoropropanoylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C32H37F5N4O9S
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=C5CNC(=O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C32H37F5N4O9S/c1-18(2)15-41(51(45,46)20-8-9-26-22(13-20)24(40-50-26)14-38-29(43)31(33,34)32(35,36)37)16-25(42)23(12-19-6-4-3-5-7-19)39-30(44)49-27-17-48-28-21(27)10-11-47-28/h3-9,13,18,21,23,25,27-28,42H,10-12,14-17H2,1-2H3,(H,38,43)(H,39,44)/t21-,23-,25+,27-,28+/m0/s1
InChIKey
OAZUFWOTCVJYNM-IWFMCKTASA-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-[(2,2,3,3,3-pentafluoropropanoylamino)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

748.22015 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.22743 264.9
[M+Na]+ 771.20937 270.9
[M-H]- 747.21287 269.2
[M+NH4]+ 766.25397 269.7
[M+K]+ 787.18331 272.7
[M+H-H2O]+ 731.21741 251.0
[M+HCOO]- 793.21835 270.5
[M+CH3COO]- 807.23400 284.3
[M+Na-2H]- 769.19482 279.6
[M]+ 748.21960 295.4
[M]- 748.22070 295.4
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.