CID 5742978

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

Structural Information

Molecular Formula
C35H43N3O6S
SMILES
CC1=CC(=CC(=C1SCC(=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)N
InChI
InChI=1S/C35H43N3O6S/c1-22-15-26(36)16-23(2)33(22)45-21-32(40)37-27(17-24-9-5-3-6-10-24)19-30(39)29(18-25-11-7-4-8-12-25)38-35(41)44-31-20-43-34-28(31)13-14-42-34/h3-12,15-16,27-31,34,39H,13-14,17-21,36H2,1-2H3,(H,37,40)(H,38,41)/t27-,28-,29-,30-,31-,34+/m0/s1
InChIKey
FKIYYMDJPJWJPG-SPRQWYLLSA-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-(4-amino-2,6-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.28723 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.29451 251.6
[M+Na]+ 656.27645 247.9
[M-H]- 632.27995 262.5
[M+NH4]+ 651.32105 252.0
[M+K]+ 672.25039 247.3
[M+H-H2O]+ 616.28449 243.8
[M+HCOO]- 678.28543 259.4
[M+CH3COO]- 692.30108 269.3
[M+Na-2H]- 654.26190 243.6
[M]+ 633.28668 253.5
[M]- 633.28778 253.5
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.