CID 5742979

[(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)sulfonylacetyl]amino]-1-benzyl-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C35H43N3O8S
SMILES
CC1=CC(=CC(=C1S(=O)(=O)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)C)N
InChI
InChI=1S/C35H43N3O8S/c1-22-15-26(36)16-23(2)33(22)47(42,43)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)46-31-20-45-34-28(31)13-14-44-34/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
YMSAOHMKFPUFAI-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)sulfonylacetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

665.2771 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.28438 253.5
[M+Na]+ 688.26632 249.5
[M-H]- 664.26982 264.5
[M+NH4]+ 683.31092 252.3
[M+K]+ 704.24026 250.8
[M+H-H2O]+ 648.27436 246.6
[M+HCOO]- 710.27530 260.4
[M+CH3COO]- 724.29095 273.7
[M+Na-2H]- 686.25177 248.6
[M]+ 665.27655 256.3
[M]- 665.27765 256.3
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.