CID 16074018

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

Structural Information

Molecular Formula
C37H46N4O9S
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=C5CNCCOC6=CC=CC=C6
InChI
InChI=1S/C37H46N4O9S/c1-25(2)22-41(23-33(42)31(19-26-9-5-3-6-10-26)39-37(43)49-35-24-48-36-29(35)15-17-47-36)51(44,45)28-13-14-34-30(20-28)32(40-50-34)21-38-16-18-46-27-11-7-4-8-12-27/h3-14,20,25,29,31,33,35-36,38,42H,15-19,21-24H2,1-2H3,(H,39,43)/t29-,31-,33+,35-,36+/m0/s1
InChIKey
KOLMNQBQLMCZRL-HUMSRCPBSA-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-phenoxyethylamino)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

722.2985 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.30578 256.5
[M+Na]+ 745.28772 252.4
[M-H]- 721.29122 270.3
[M+NH4]+ 740.33232 253.9
[M+K]+ 761.26166 257.3
[M+H-H2O]+ 705.29576 251.4
[M+HCOO]- 767.29670 264.9
[M+CH3COO]- 781.31235 282.3
[M+Na-2H]- 743.27317 279.3
[M]+ 722.29795 266.2
[M]- 722.29905 266.2
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.