CID 16074017

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

Structural Information

Molecular Formula
C31H39F3N4O8S
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=C5CNCC(F)(F)F
InChI
InChI=1S/C31H39F3N4O8S/c1-19(2)15-38(47(41,42)21-8-9-27-23(13-21)25(37-46-27)14-35-18-31(32,33)34)16-26(39)24(12-20-6-4-3-5-7-20)36-30(40)45-28-17-44-29-22(28)10-11-43-29/h3-9,13,19,22,24,26,28-29,35,39H,10-12,14-18H2,1-2H3,(H,36,40)/t22-,24-,26+,28-,29+/m0/s1
InChIKey
ROZMBRWJZBDECL-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-trifluoroethylamino)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

684.2441 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.25138 249.4
[M+Na]+ 707.23332 247.9
[M-H]- 683.23682 257.0
[M+NH4]+ 702.27792 249.2
[M+K]+ 723.20726 251.6
[M+H-H2O]+ 667.24136 243.5
[M+HCOO]- 729.24230 254.0
[M+CH3COO]- 743.25795 274.9
[M+Na-2H]- 705.21877 248.1
[M]+ 684.24355 255.4
[M]- 684.24465 255.4
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.