CID 16074036

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[[3-[(benzofuran-5-ylmethylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C38H44N4O9S
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=C5CNCC6=CC7=C(C=C6)OC=C7
InChI
InChI=1S/C38H44N4O9S/c1-24(2)21-42(22-33(43)31(17-25-6-4-3-5-7-25)40-38(44)50-36-23-49-37-29(36)13-15-48-37)52(45,46)28-9-11-35-30(18-28)32(41-51-35)20-39-19-26-8-10-34-27(16-26)12-14-47-34/h3-12,14,16,18,24,29,31,33,36-37,39,43H,13,15,17,19-23H2,1-2H3,(H,40,44)/t29-,31-,33+,36-,37+/m0/s1
InChIKey
UBQVKXFSZHZSQH-YPXOERDNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(1-benzofuran-5-ylmethylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.2829 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.29018 262.8
[M+Na]+ 755.27212 269.6
[M-H]- 731.27562 268.1
[M+NH4]+ 750.31672 268.8
[M+K]+ 771.24606 278.0
[M+H-H2O]+ 715.28016 251.5
[M+HCOO]- 777.28110 269.4
[M+CH3COO]- 791.29675 272.3
[M+Na-2H]- 753.25757 274.9
[M]+ 732.28235 297.6
[M]- 732.28345 297.6
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.