CID 16074020

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

Structural Information

Molecular Formula
C36H44N4O8S
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=CC=CC=C6
InChI
InChI=1S/C36H44N4O8S/c1-24(2)21-40(49(43,44)27-13-14-33-29(18-27)31(39-48-33)20-37-19-26-11-7-4-8-12-26)22-32(41)30(17-25-9-5-3-6-10-25)38-36(42)47-34-23-46-35-28(34)15-16-45-35/h3-14,18,24,28,30,32,34-35,37,41H,15-17,19-23H2,1-2H3,(H,38,42)/t28-,30-,32+,34-,35+/m0/s1
InChIKey
VRKRUOFELUYXPK-MHXIVBQZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(benzylamino)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

692.28796 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.29524 252.3
[M+Na]+ 715.27718 249.3
[M-H]- 691.28068 266.3
[M+NH4]+ 710.32178 251.1
[M+K]+ 731.25112 253.2
[M+H-H2O]+ 675.28522 247.3
[M+HCOO]- 737.28616 260.9
[M+CH3COO]- 751.30181 277.7
[M+Na-2H]- 713.26263 250.1
[M]+ 692.28741 260.5
[M]- 692.28851 260.5
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.