CID 480358

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

Structural Information

Molecular Formula
C32H46N4O9S
SMILES
CC(C)(CCNC(=O)NC)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=C(C=C4)OC
InChI
InChI=1S/C32H46N4O9S/c1-32(2,15-16-34-30(38)33-3)21-36(46(40,41)24-12-10-23(42-4)11-13-24)19-27(37)26(18-22-8-6-5-7-9-22)35-31(39)45-28-20-44-29-25(28)14-17-43-29/h5-13,25-29,37H,14-21H2,1-4H3,(H,35,39)(H2,33,34,38)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
JUYBQUPDYHXVFW-WNJKUOTESA-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-4-(methylcarbamoylamino)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.2985 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.30578 249.6
[M+Na]+ 685.28772 243.4
[M-H]- 661.29122 258.5
[M+NH4]+ 680.33232 249.0
[M+K]+ 701.26166 247.6
[M+H-H2O]+ 645.29576 242.9
[M+HCOO]- 707.29670 258.0
[M+CH3COO]- 721.31235 275.6
[M+Na-2H]- 683.27317 250.3
[M]+ 662.29795 255.6
[M]- 662.29905 255.6
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.