CID 16074016

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

Structural Information

Molecular Formula
C32H39F5N4O8S
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(C(F)(F)F)(F)F
InChI
InChI=1S/C32H39F5N4O8S/c1-19(2)15-41(50(44,45)21-8-9-27-23(13-21)25(40-49-27)14-38-18-31(33,34)32(35,36)37)16-26(42)24(12-20-6-4-3-5-7-20)39-30(43)48-28-17-47-29-22(28)10-11-46-29/h3-9,13,19,22,24,26,28-29,38,42H,10-12,14-18H2,1-2H3,(H,39,43)/t22-,24-,26+,28-,29+/m0/s1
InChIKey
YBQRXZIZDKBDTC-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-[(2,2,3,3,3-pentafluoropropylamino)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

734.2409 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.24818 255.1
[M+Na]+ 757.23012 253.4
[M-H]- 733.23362 260.2
[M+NH4]+ 752.27472 253.0
[M+K]+ 773.20406 257.2
[M+H-H2O]+ 717.23816 248.4
[M+HCOO]- 779.23910 256.1
[M+CH3COO]- 793.25475 282.4
[M+Na-2H]- 755.21557 280.8
[M]+ 734.24035 258.9
[M]- 734.24145 258.9
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.