CID 16074021

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

Structural Information

Molecular Formula
C31H38F3N3O8S2
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=C5CSCC(F)(F)F
InChI
InChI=1S/C31H38F3N3O8S2/c1-19(2)14-37(47(40,41)21-8-9-27-23(13-21)25(36-45-27)17-46-18-31(32,33)34)15-26(38)24(12-20-6-4-3-5-7-20)35-30(39)44-28-16-43-29-22(28)10-11-42-29/h3-9,13,19,22,24,26,28-29,38H,10-12,14-18H2,1-2H3,(H,35,39)/t22-,24-,26+,28-,29+/m0/s1
InChIKey
VIMHHEDUMHLJDS-YJATXEDGSA-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-trifluoroethylsulfanylmethyl)-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

701.20526 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.21254 253.4
[M+Na]+ 724.19448 253.3
[M-H]- 700.19798 260.5
[M+NH4]+ 719.23908 253.8
[M+K]+ 740.16842 256.2
[M+H-H2O]+ 684.20252 249.5
[M+HCOO]- 746.20346 253.3
[M+CH3COO]- 760.21911 272.1
[M+Na-2H]- 722.17993 252.1
[M]+ 701.20471 261.5
[M]- 701.20581 261.5
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.