CID 16074012

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

Structural Information

Molecular Formula
C36H45N5O8S
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=C5CNCCC6=CC=CC=N6
InChI
InChI=1S/C36H45N5O8S/c1-24(2)21-41(50(44,45)27-11-12-33-29(19-27)31(40-49-33)20-37-16-13-26-10-6-7-15-38-26)22-32(42)30(18-25-8-4-3-5-9-25)39-36(43)48-34-23-47-35-28(34)14-17-46-35/h3-12,15,19,24,28,30,32,34-35,37,42H,13-14,16-18,20-23H2,1-2H3,(H,39,43)/t28-,30-,32+,34-,35+/m0/s1
InChIKey
LJKHKARDTJEFTI-MHXIVBQZSA-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-[(2-pyridin-2-ylethylamino)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

707.2989 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.30618 252.7
[M+Na]+ 730.28812 249.6
[M-H]- 706.29162 265.8
[M+NH4]+ 725.33272 249.7
[M+K]+ 746.26206 253.5
[M+H-H2O]+ 690.29616 247.2
[M+HCOO]- 752.29710 260.3
[M+CH3COO]- 766.31275 280.0
[M+Na-2H]- 728.27357 270.0
[M]+ 707.29835 261.3
[M]- 707.29945 261.3
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.