CID 480386

(3r,3as,6ar)-hexahydrofuro [2,3-b] furan-3-yl-n-[(1s,2r)-1-benzyl-3-((6-[(dimethylamino) carbonyl] amino-2,2-dimethylhexyl) [3-(methylamino) phenyl] sulfonylamino)-2-hydroxypropyl] carbamate

Structural Information

Molecular Formula
C36H55N5O8S
SMILES
CC(C)NC(=O)NCCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=CC(=C4)NC
InChI
InChI=1S/C36H55N5O8S/c1-25(2)39-34(43)38-18-10-9-17-36(3,4)24-41(50(45,46)28-15-11-14-27(21-28)37-5)22-31(42)30(20-26-12-7-6-8-13-26)40-35(44)49-32-23-48-33-29(32)16-19-47-33/h6-8,11-15,21,25,29-33,37,42H,9-10,16-20,22-24H2,1-5H3,(H,40,44)(H2,38,39,43)/t29-,30-,31+,32-,33+/m0/s1
InChIKey
CPIDDOOBJLFGLW-NKVOBILMSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2,2-dimethyl-6-(propan-2-ylcarbamoylamino)hexyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.37714 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.38442 269.5
[M+Na]+ 740.36636 274.3
[M-H]- 716.36986 272.8
[M+NH4]+ 735.41096 273.9
[M+K]+ 756.34030 276.1
[M+H-H2O]+ 700.37440 253.2
[M+HCOO]- 762.37534 274.6
[M+CH3COO]- 776.39099 290.3
[M+Na-2H]- 738.35181 294.0
[M]+ 717.37659 302.9
[M]- 717.37769 302.9
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.