CID 16074026

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

Structural Information

Molecular Formula
C36H50N4O8S
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=C5CNCC6CCCCC6
InChI
InChI=1S/C36H50N4O8S/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/h3,5-6,9-10,13-14,18,24,26,28,30,32,34-35,37,41H,4,7-8,11-12,15-17,19-23H2,1-2H3,(H,38,42)/t28-,30-,32+,34-,35+/m0/s1
InChIKey
VBSWCZJSMNGQLV-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-[(cyclohexylmethylamino)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

698.33496 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.34224 251.0
[M+Na]+ 721.32418 245.3
[M-H]- 697.32768 263.5
[M+NH4]+ 716.36878 249.5
[M+K]+ 737.29812 249.5
[M+H-H2O]+ 681.33222 246.6
[M+HCOO]- 743.33316 255.7
[M+CH3COO]- 757.34881 279.2
[M+Na-2H]- 719.30963 247.0
[M]+ 698.33441 255.6
[M]- 698.33551 255.6
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.