CID 5742971

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

Structural Information

Molecular Formula
C34H40N2O7
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
InChI
InChI=1S/C34H40N2O7/c1-23-10-8-9-15-30(23)41-22-32(38)35-26(18-24-11-4-2-5-12-24)20-29(37)28(19-25-13-6-3-7-14-25)36-34(39)43-31-21-42-33-27(31)16-17-40-33/h2-15,26-29,31,33,37H,16-22H2,1H3,(H,35,38)(H,36,39)/t26-,27-,28-,29-,31-,33+/m0/s1
InChIKey
BPVVTLJLPXETAY-VGOIEHPVSA-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-5-[[2-(2-methylphenoxy)acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.28357 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.29085 239.3
[M+Na]+ 611.27279 234.6
[M-H]- 587.27629 250.4
[M+NH4]+ 606.31739 240.5
[M+K]+ 627.24673 235.1
[M+H-H2O]+ 571.28083 230.1
[M+HCOO]- 633.28177 251.4
[M+CH3COO]- 647.29742 257.9
[M+Na-2H]- 609.25824 232.9
[M]+ 588.28302 240.0
[M]- 588.28412 240.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.