CID 16074008

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

Structural Information

Molecular Formula
C33H44N4O9S
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=C5CNC(=O)C(C)C
InChI
InChI=1S/C33H44N4O9S/c1-20(2)17-37(47(41,42)23-10-11-29-25(15-23)27(36-46-29)16-34-31(39)21(3)4)18-28(38)26(14-22-8-6-5-7-9-22)35-33(40)45-30-19-44-32-24(30)12-13-43-32/h5-11,15,20-21,24,26,28,30,32,38H,12-14,16-19H2,1-4H3,(H,34,39)(H,35,40)/t24-,26-,28+,30-,32+/m0/s1
InChIKey
IXVYAXYAWZDJDA-QLWOSXEYSA-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-[(2-methylpropanoylamino)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

672.2829 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.29018 254.3
[M+Na]+ 695.27212 250.4
[M-H]- 671.27562 265.4
[M+NH4]+ 690.31672 254.1
[M+K]+ 711.24606 256.0
[M+H-H2O]+ 655.28016 250.5
[M+HCOO]- 717.28110 260.8
[M+CH3COO]- 731.29675 276.3
[M+Na-2H]- 693.25757 268.7
[M]+ 672.28235 285.4
[M]- 672.28345 285.4
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.