CID 5742974

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

Structural Information

Molecular Formula
C34H41N3O7
SMILES
CC1=C(C(=NC=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
InChI
InChI=1S/C34H41N3O7/c1-22-13-15-35-23(2)32(22)42-21-31(39)36-26(17-24-9-5-3-6-10-24)19-29(38)28(18-25-11-7-4-8-12-25)37-34(40)44-30-20-43-33-27(30)14-16-41-33/h3-13,15,26-30,33,38H,14,16-21H2,1-2H3,(H,36,39)(H,37,40)/t26-,27-,28-,29-,30-,33+/m0/s1
InChIKey
XXLDFDUIHGJBJI-FXPBITCFSA-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-(2,4-dimethylpyridin-3-yl)oxyacetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.29443 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.30171 242.3
[M+Na]+ 626.28365 238.3
[M-H]- 602.28715 252.7
[M+NH4]+ 621.32825 241.8
[M+K]+ 642.25759 238.8
[M+H-H2O]+ 586.29169 232.4
[M+HCOO]- 648.29263 253.2
[M+CH3COO]- 662.30828 261.9
[M+Na-2H]- 624.26910 235.4
[M]+ 603.29388 243.9
[M]- 603.29498 243.9
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.