CID 480376

(3r,3as,6ar or 3s,3ar,6as)-hexahydrofuro [2,3-b] furan-3-yl n-((1s,2r)-1-benzyl-3-2,2-dimethyl-5-[(morpholinocarbonyl) amino]pentyl[(4-methoxyphenyl) sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C36H52N4O10S
SMILES
CC(C)(CCCNC(=O)N1CCOCC1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC=C(C=C5)OC
InChI
InChI=1S/C36H52N4O10S/c1-36(2,15-7-16-37-34(42)39-17-20-47-21-18-39)25-40(51(44,45)28-12-10-27(46-3)11-13-28)23-31(41)30(22-26-8-5-4-6-9-26)38-35(43)50-32-24-49-33-29(32)14-19-48-33/h4-6,8-13,29-33,41H,7,14-25H2,1-3H3,(H,37,42)(H,38,43)/t29-,30-,31+,32-,33+/m0/s1
InChIKey
YJAVBMMCHYOZAU-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-5-(morpholine-4-carbonylamino)pentyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.3404 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.34768 268.4
[M+Na]+ 755.32962 271.5
[M-H]- 731.33312 269.1
[M+NH4]+ 750.37422 271.2
[M+K]+ 771.30356 254.3
[M+H-H2O]+ 715.33766 250.8
[M+HCOO]- 777.33860 272.0
[M+CH3COO]- 791.35425 284.2
[M+Na-2H]- 753.31507 286.0
[M]+ 732.33985 293.3
[M]- 732.34095 293.3
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.