CID 16074022

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

Structural Information

Molecular Formula
C31H37F3N4O9S
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(F)(F)F
InChI
InChI=1S/C31H37F3N4O9S/c1-18(2)15-38(48(42,43)20-8-9-26-22(13-20)24(37-47-26)14-35-29(40)31(32,33)34)16-25(39)23(12-19-6-4-3-5-7-19)36-30(41)46-27-17-45-28-21(27)10-11-44-28/h3-9,13,18,21,23,25,27-28,39H,10-12,14-17H2,1-2H3,(H,35,40)(H,36,41)/t21-,23-,25+,27-,28+/m0/s1
InChIKey
HQXAVBCWFSKJAW-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-[[(2,2,2-trifluoroacetyl)amino]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

698.2233 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.23058 250.4
[M+Na]+ 721.21252 262.4
[M-H]- 697.21602 258.2
[M+NH4]+ 716.25712 249.4
[M+K]+ 737.18646 253.2
[M+H-H2O]+ 681.22056 245.1
[M+HCOO]- 743.22150 254.4
[M+CH3COO]- 757.23715 277.0
[M+Na-2H]- 719.19797 271.8
[M]+ 698.22275 287.5
[M]- 698.22385 287.5
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.