CID 480643

((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-7-(2-thienylcarbonylamino)heptyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C38H49N3O10S2
SMILES
CC(C)(CCCCCNC(=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/C38H49N3O10S2/c1-38(2,16-7-4-8-17-39-35(43)34-12-9-19-52-34)24-41(53(45,46)27-13-14-31-32(21-27)50-25-49-31)22-30(42)29(20-26-10-5-3-6-11-26)40-37(44)51-33-23-48-36-28(33)15-18-47-36/h3,5-6,9-14,19,21,28-30,33,36,42H,4,7-8,15-18,20,22-25H2,1-2H3,(H,39,43)(H,40,44)/t28-,29-,30+,33-,36+/m0/s1
InChIKey
XXWCIOZCCSACGZ-GQMYQBKESA-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-7-(thiophene-2-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.28595 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.29323 273.5
[M+Na]+ 794.27517 279.8
[M-H]- 770.27867 279.5
[M+NH4]+ 789.31977 279.4
[M+K]+ 810.24911 288.9
[M+H-H2O]+ 754.28321 262.5
[M+HCOO]- 816.28415 279.8
[M+CH3COO]- 830.29980 285.3
[M+Na-2H]- 792.26062 287.5
[M]+ 771.28540 305.2
[M]- 771.28650 305.2
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.