CID 5742995

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2s,4s)-1-benzyl-4-[[2-[(4,6-dimethyl-2-oxo-3h-1,3-benzoxazol-5-yl)oxy]acetyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C36H41N3O9
SMILES
CC1=CC2=C(C(=C1OCC(=O)N[C@@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)C)NC(=O)O2
InChI
InChI=1S/C36H41N3O9/c1-21-15-29-32(39-36(43)47-29)22(2)33(21)45-20-31(41)37-25(16-23-9-5-3-6-10-23)18-28(40)27(17-24-11-7-4-8-12-24)38-35(42)48-30-19-46-34-26(30)13-14-44-34/h3-12,15,25-28,30,34,40H,13-14,16-20H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)/t25-,26-,27-,28-,30-,34+/m0/s1
InChIKey
YQELFTNZNPDQJI-MXROTOAESA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-5-[[2-[(4,6-dimethyl-2-oxo-3H-1,3-benzoxazol-5-yl)oxy]acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.2843 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.29158 248.1
[M+Na]+ 682.27352 245.5
[M-H]- 658.27702 260.5
[M+NH4]+ 677.31812 246.5
[M+K]+ 698.24746 247.9
[M+H-H2O]+ 642.28156 241.6
[M+HCOO]- 704.28250 257.9
[M+CH3COO]- 718.29815 270.4
[M+Na-2H]- 680.25897 266.7
[M]+ 659.28375 253.3
[M]- 659.28485 253.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.