CID 480483

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{[(3-aminophenyl)sulfonyl] [6-(ethoxycarbonylamino)-2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C34H50N4O9S
SMILES
CCOC(=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)N
InChI
InChI=1S/C34H50N4O9S/c1-4-44-32(40)36-17-9-8-16-34(2,3)23-38(48(42,43)26-14-10-13-25(35)20-26)21-29(39)28(19-24-11-6-5-7-12-24)37-33(41)47-30-22-46-31-27(30)15-18-45-31/h5-7,10-14,20,27-31,39H,4,8-9,15-19,21-23,35H2,1-3H3,(H,36,40)(H,37,41)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
IPTRZNBEQQITJA-XVEIJSAGSA-N
Compound name
ethyl N-[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(3-aminophenyl)sulfonylamino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.32983 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.33711 257.3
[M+Na]+ 713.31905 250.1
[M-H]- 689.32255 265.2
[M+NH4]+ 708.36365 255.3
[M+K]+ 729.29299 253.9
[M+H-H2O]+ 673.32709 250.3
[M+HCOO]- 735.32803 264.4
[M+CH3COO]- 749.34368 280.7
[M+Na-2H]- 711.30450 283.6
[M]+ 690.32928 262.9
[M]- 690.33038 262.9
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.