CID 5742989

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

Structural Information

Molecular Formula
C36H45N3O9S
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C)NS(=O)(=O)C
InChI
InChI=1S/C36H45N3O9S/c1-23-16-28(39-49(3,43)44)17-24(2)34(23)46-22-33(41)38-30(19-26-12-8-5-9-13-26)31(40)20-27(18-25-10-6-4-7-11-25)37-36(42)48-32-21-47-35-29(32)14-15-45-35/h4-13,16-17,27,29-32,35,39-40H,14-15,18-22H2,1-3H3,(H,37,42)(H,38,41)/t27-,29-,30-,31-,32-,35+/m0/s1
InChIKey
GEGHECUDHJTLON-OXLPLZQXSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,4S,5S)-4-hydroxy-5-[[2-[4-(methanesulfonamido)-2,6-dimethylphenoxy]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.28766 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.29494 258.2
[M+Na]+ 718.27688 253.1
[M-H]- 694.28038 269.3
[M+NH4]+ 713.32148 255.7
[M+K]+ 734.25082 255.6
[M+H-H2O]+ 678.28492 251.0
[M+HCOO]- 740.28586 265.5
[M+CH3COO]- 754.30151 278.9
[M+Na-2H]- 716.26233 254.6
[M]+ 695.28711 263.4
[M]- 695.28821 263.4
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.