CID 5742990

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

Structural Information

Molecular Formula
C36H44N2O7
SMILES
CC1=CC(=C(C(=C1)C)OCC(=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
InChI
InChI=1S/C36H44N2O7/c1-23-16-24(2)34(25(3)17-23)43-22-33(40)37-28(18-26-10-6-4-7-11-26)20-31(39)30(19-27-12-8-5-9-13-27)38-36(41)45-32-21-44-35-29(32)14-15-42-35/h4-13,16-17,28-32,35,39H,14-15,18-22H2,1-3H3,(H,37,40)(H,38,41)/t28-,29-,30-,31-,32-,35+/m0/s1
InChIKey
LWCAUTOYSFMIRQ-ZXUQFUFLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.3149 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.32218 250.5
[M+Na]+ 639.30412 246.5
[M-H]- 615.30762 262.0
[M+NH4]+ 634.34872 251.1
[M+K]+ 655.27806 246.9
[M+H-H2O]+ 599.31216 241.4
[M+HCOO]- 661.31310 261.8
[M+CH3COO]- 675.32875 266.3
[M+Na-2H]- 637.28957 241.6
[M]+ 616.31435 252.6
[M]- 616.31545 252.6
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.