CID 5742992

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

Structural Information

Molecular Formula
C34H39Cl2N3O7
SMILES
CC1=CC(=C(C(=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)Cl)N)Cl
InChI
InChI=1S/C34H39Cl2N3O7/c1-20-14-25(35)31(37)30(36)32(20)44-19-29(41)38-23(15-21-8-4-2-5-9-21)17-27(40)26(16-22-10-6-3-7-11-22)39-34(42)46-28-18-45-33-24(28)12-13-43-33/h2-11,14,23-24,26-28,33,40H,12-13,15-19,37H2,1H3,(H,38,41)(H,39,42)/t23-,24-,26-,27-,28-,33+/m0/s1
InChIKey
ZBVQBXSJEPNMKT-AMIJGYKOSA-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-(3-amino-2,4-dichloro-6-methylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

671.2165 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.22378 258.6
[M+Na]+ 694.20572 257.1
[M-H]- 670.20922 269.9
[M+NH4]+ 689.25032 258.8
[M+K]+ 710.17966 255.9
[M+H-H2O]+ 654.21376 251.3
[M+HCOO]- 716.21470 262.3
[M+CH3COO]- 730.23035 273.1
[M+Na-2H]- 692.19117 249.5
[M]+ 671.21595 264.3
[M]- 671.21705 264.3
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.