CID 5743000

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

Structural Information

Molecular Formula
C37H45N3O8
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C)C(=O)NC
InChI
InChI=1S/C37H45N3O8/c1-23-16-27(35(43)38-3)17-24(2)34(23)46-22-33(42)39-28(18-25-10-6-4-7-11-25)20-31(41)30(19-26-12-8-5-9-13-26)40-37(44)48-32-21-47-36-29(32)14-15-45-36/h4-13,16-17,28-32,36,41H,14-15,18-22H2,1-3H3,(H,38,43)(H,39,42)(H,40,44)/t28-,29-,30-,31-,32-,36+/m0/s1
InChIKey
WQDKKQBPJGPFNH-LUIGKRHASA-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-[2,6-dimethyl-4-(methylcarbamoyl)phenoxy]acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.3207 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.32798 256.9
[M+Na]+ 682.30992 251.0
[M-H]- 658.31342 268.2
[M+NH4]+ 677.35452 255.1
[M+K]+ 698.28386 253.0
[M+H-H2O]+ 642.31796 247.7
[M+HCOO]- 704.31890 268.2
[M+CH3COO]- 718.33455 276.6
[M+Na-2H]- 680.29537 248.4
[M]+ 659.32015 258.9
[M]- 659.32125 258.9
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.