CID 16073998

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

Structural Information

Molecular Formula
C31H42N4O10S2
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(C)S(=O)(=O)C
InChI
InChI=1S/C31H42N4O10S2/c1-20(2)16-35(47(40,41)22-10-11-28-24(15-22)26(33-45-28)17-34(3)46(4,38)39)18-27(36)25(14-21-8-6-5-7-9-21)32-31(37)44-29-19-43-30-23(29)12-13-42-30/h5-11,15,20,23,25,27,29-30,36H,12-14,16-19H2,1-4H3,(H,32,37)/t23-,25-,27+,29-,30+/m0/s1
InChIKey
FNYRIDOOBOJHQC-YFIPQVRISA-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-[[3-[[methyl(methylsulfonyl)amino]methyl]-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.23425 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.24153 253.5
[M+Na]+ 717.22347 254.3
[M-H]- 693.22697 265.4
[M+NH4]+ 712.26807 253.7
[M+K]+ 733.19741 257.7
[M+H-H2O]+ 677.23151 251.9
[M+HCOO]- 739.23245 254.1
[M+CH3COO]- 753.24810 277.1
[M+Na-2H]- 715.20892 262.7
[M]+ 694.23370 281.8
[M]- 694.23480 281.8
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.