CID 480599

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [2,2-dimethyl-6-(2-thienylcarbonylamino)hexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C37H47N3O10S2
SMILES
CC(C)(CCCCNC(=O)C1=CC=CS1)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/C37H47N3O10S2/c1-37(2,15-6-7-16-38-34(42)33-11-8-18-51-33)23-40(52(44,45)26-12-13-30-31(20-26)49-24-48-30)21-29(41)28(19-25-9-4-3-5-10-25)39-36(43)50-32-22-47-35-27(32)14-17-46-35/h3-5,8-13,18,20,27-29,32,35,41H,6-7,14-17,19,21-24H2,1-2H3,(H,38,42)(H,39,43)/t27-,28-,29+,32-,35+/m0/s1
InChIKey
DYNUKXVDJAGXEC-FKPPIBEMSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(thiophene-2-carbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.27026 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.27754 270.9
[M+Na]+ 780.25948 277.2
[M-H]- 756.26298 276.9
[M+NH4]+ 775.30408 276.8
[M+K]+ 796.23342 286.4
[M+H-H2O]+ 740.26752 260.0
[M+HCOO]- 802.26846 277.3
[M+CH3COO]- 816.28411 282.9
[M+Na-2H]- 778.24493 284.8
[M]+ 757.26971 302.6
[M]- 757.27081 302.6
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.