CID 16074025

[(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-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C36H49N5O9S
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=C5CNCCCN6CCCC6=O
InChI
InChI=1S/C36H49N5O9S/c1-24(2)21-41(22-31(42)29(18-25-8-4-3-5-9-25)38-36(44)49-33-23-48-35-27(33)13-17-47-35)51(45,46)26-11-12-32-28(19-26)30(39-50-32)20-37-14-7-16-40-15-6-10-34(40)43/h3-5,8-9,11-12,19,24,27,29,31,33,35,37,42H,6-7,10,13-18,20-23H2,1-2H3,(H,38,44)/t27-,29-,31+,33-,35+/m0/s1
InChIKey
SYJWGUAECMIYKZ-GABYPGCASA-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-[[3-(2-oxopyrrolidin-1-yl)propylamino]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

727.3251 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.33238 258.4
[M+Na]+ 750.31432 263.4
[M-H]- 726.31782 260.5
[M+NH4]+ 745.35892 262.5
[M+K]+ 766.28826 270.7
[M+H-H2O]+ 710.32236 244.5
[M+HCOO]- 772.32330 263.3
[M+CH3COO]- 786.33895 283.2
[M+Na-2H]- 748.29977 268.0
[M]+ 727.32455 285.4
[M]- 727.32565 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.