CID 480727

[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethyl-pentyl] morpholine-4-carboxylate

Structural Information

Molecular Formula
C36H49N3O12S
SMILES
CC(C)(CCCOC(=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=CC6=C(C=C5)OCO6
InChI
InChI=1S/C36H49N3O12S/c1-36(2,12-6-15-47-35(42)38-13-17-45-18-14-38)23-39(52(43,44)26-9-10-30-31(20-26)50-24-49-30)21-29(40)28(19-25-7-4-3-5-8-25)37-34(41)51-32-22-48-33-27(32)11-16-46-33/h3-5,7-10,20,27-29,32-33,40H,6,11-19,21-24H2,1-2H3,(H,37,41)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
MNIYTZGEIYZFGK-MSUBEGKCSA-N
Compound name
[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl] morpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.3037 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.31098 266.9
[M+Na]+ 770.29292 268.0
[M-H]- 746.29642 268.3
[M+NH4]+ 765.33752 269.6
[M+K]+ 786.26686 275.6
[M+H-H2O]+ 730.30096 256.4
[M+HCOO]- 792.30190 270.4
[M+CH3COO]- 806.31755 282.3
[M+Na-2H]- 768.27837 280.1
[M]+ 747.30315 287.9
[M]- 747.30425 287.9
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.