CID 5742997

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

Structural Information

Molecular Formula
C35H41FN2O7
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)F
InChI
InChI=1S/C35H41FN2O7/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,13-14,17-21H2,1-2H3,(H,37,40)(H,38,41)/t27-,28-,29-,30-,31-,34+/m0/s1
InChIKey
NMIKCQGEILAGOO-SPRQWYLLSA-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-fluoro-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

620.2898 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.29708 249.2
[M+Na]+ 643.27902 245.8
[M-H]- 619.28252 259.6
[M+NH4]+ 638.32362 249.6
[M+K]+ 659.25296 245.9
[M+H-H2O]+ 603.28706 239.4
[M+HCOO]- 665.28800 259.8
[M+CH3COO]- 679.30365 265.9
[M+Na-2H]- 641.26447 240.3
[M]+ 620.28925 250.2
[M]- 620.29035 250.2
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.