CID 16074035

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

Structural Information

Molecular Formula
C33H41F3N4O9S
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=C5CN(CC(F)(F)F)C(=O)C
InChI
InChI=1S/C33H41F3N4O9S/c1-20(2)15-40(50(44,45)23-9-10-29-25(14-23)27(38-49-29)16-39(21(3)41)19-33(34,35)36)17-28(42)26(13-22-7-5-4-6-8-22)37-32(43)48-30-18-47-31-24(30)11-12-46-31/h4-10,14,20,24,26,28,30-31,42H,11-13,15-19H2,1-3H3,(H,37,43)/t24-,26-,28+,30-,31+/m0/s1
InChIKey
BLFPLXFTZXBVEJ-OGDVMOLWSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[[acetyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.25464 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.26192 259.7
[M+Na]+ 749.24386 266.1
[M-H]- 725.24736 268.4
[M+NH4]+ 744.28846 258.1
[M+K]+ 765.21780 262.7
[M+H-H2O]+ 709.25190 254.3
[M+HCOO]- 771.25284 263.4
[M+CH3COO]- 785.26849 284.6
[M+Na-2H]- 747.22931 276.7
[M]+ 726.25409 293.7
[M]- 726.25519 293.7
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.