CID 5743001

[(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-(dimethylcarbamoyl)-2,6-dimethyl-phenoxy]acetyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C38H47N3O8
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)N(C)C
InChI
InChI=1S/C38H47N3O8/c1-24-17-28(36(44)41(3)4)18-25(2)35(24)47-23-34(43)39-29(19-26-11-7-5-8-12-26)21-32(42)31(20-27-13-9-6-10-14-27)40-38(45)49-33-22-48-37-30(33)15-16-46-37/h5-14,17-18,29-33,37,42H,15-16,19-23H2,1-4H3,(H,39,43)(H,40,45)/t29-,30-,31-,32-,33-,37+/m0/s1
InChIKey
JVDFUPMBQCRDJZ-BWMGFZASSA-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-(dimethylcarbamoyl)-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

673.3363 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.34358 262.3
[M+Na]+ 696.32552 256.1
[M-H]- 672.32902 274.6
[M+NH4]+ 691.37012 260.4
[M+K]+ 712.29946 259.2
[M+H-H2O]+ 656.33356 253.0
[M+HCOO]- 718.33450 273.6
[M+CH3COO]- 732.35015 281.9
[M+Na-2H]- 694.31097 252.5
[M]+ 673.33575 265.6
[M]- 673.33685 265.6
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.