CID 5742981

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

Structural Information

Molecular Formula
C35H43N3O7
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC4CO[C@@H]5[C@H]4CCO5)O)C)N
InChI
InChI=1S/C35H43N3O7/c1-22-15-26(36)16-23(2)33(22)43-21-32(40)37-27(17-24-9-5-3-6-10-24)19-30(39)29(18-25-11-7-4-8-12-25)38-35(41)45-31-20-44-34-28(31)13-14-42-34/h3-12,15-16,27-31,34,39H,13-14,17-21,36H2,1-2H3,(H,37,40)(H,38,41)/t27-,28-,29-,30-,31?,34+/m0/s1
InChIKey
LIEAABKDYARSSL-RCQDLBDYSA-N
Compound name
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-5-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.3101 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.31738 247.7
[M+Na]+ 640.29932 243.2
[M-H]- 616.30282 258.9
[M+NH4]+ 635.34392 247.7
[M+K]+ 656.27326 244.0
[M+H-H2O]+ 600.30736 238.5
[M+HCOO]- 662.30830 259.8
[M+CH3COO]- 676.32395 268.7
[M+Na-2H]- 638.28477 239.7
[M]+ 617.30955 248.2
[M]- 617.31065 248.2
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.