CID 5742977

[(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-(n,2,6-trimethylanilino)acetyl]amino]pentyl]carbamate

Structural Information

Molecular Formula
C36H45N3O6
SMILES
CC1=C(C(=CC=C1)C)N(C)CC(=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
InChI
InChI=1S/C36H45N3O6/c1-24-11-10-12-25(2)34(24)39(3)22-33(41)37-28(19-26-13-6-4-7-14-26)21-31(40)30(20-27-15-8-5-9-16-27)38-36(42)45-32-23-44-35-29(32)17-18-43-35/h4-16,28-32,35,40H,17-23H2,1-3H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-,32-,35+/m0/s1
InChIKey
FTXYCWMJEMWJLE-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-(N,2,6-trimethylanilino)acetyl]amino]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.3308 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.33808 250.5
[M+Na]+ 638.32002 245.2
[M-H]- 614.32352 262.8
[M+NH4]+ 633.36462 251.2
[M+K]+ 654.29396 246.2
[M+H-H2O]+ 598.32806 241.0
[M+HCOO]- 660.32900 263.2
[M+CH3COO]- 674.34465 270.8
[M+Na-2H]- 636.30547 242.3
[M]+ 615.33025 251.5
[M]- 615.33135 251.5
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.