CID 5742996

[(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-(2-morpholinoethoxy)phenoxy]acetyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C41H53N3O9
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)OCCN6CCOCC6
InChI
InChI=1S/C41H53N3O9/c1-28-21-33(49-20-16-44-14-18-48-19-15-44)22-29(2)39(28)51-27-38(46)42-32(23-30-9-5-3-6-10-30)25-36(45)35(24-31-11-7-4-8-12-31)43-41(47)53-37-26-52-40-34(37)13-17-50-40/h3-12,21-22,32,34-37,40,45H,13-20,23-27H2,1-2H3,(H,42,46)(H,43,47)/t32-,34-,35-,36-,37-,40+/m0/s1
InChIKey
BYTZBKNKZPDFHC-OOOWAVGOSA-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-(2-morpholin-4-ylethoxy)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

731.3782 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.38548 265.2
[M+Na]+ 754.36742 256.5
[M-H]- 730.37092 277.2
[M+NH4]+ 749.41202 257.3
[M+K]+ 770.34136 259.5
[M+H-H2O]+ 714.37546 254.8
[M+HCOO]- 776.37640 269.8
[M+CH3COO]- 790.39205 284.7
[M+Na-2H]- 752.35287 255.2
[M]+ 731.37765 265.9
[M]- 731.37875 265.9
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.