CID 480539

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

Structural Information

Molecular Formula
C38H45N3O12S
SMILES
CC(C)(CCNC(=O)C1=CC2=C(C=C1)OCO2)CN(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)C6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C38H45N3O12S/c1-38(2,13-14-39-35(43)25-8-10-30-32(17-25)51-22-49-30)21-41(54(45,46)26-9-11-31-33(18-26)52-23-50-31)19-29(42)28(16-24-6-4-3-5-7-24)40-37(44)53-34-20-48-36-27(34)12-15-47-36/h3-11,17-18,27-29,34,36,42H,12-16,19-23H2,1-2H3,(H,39,43)(H,40,44)/t27-,28-,29+,34-,36+/m0/s1
InChIKey
JOIPGUSLNQCWGD-LWIFIHNKSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(1,3-benzodioxole-5-carbonylamino)-2,2-dimethylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.2724 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.27968 273.9
[M+Na]+ 790.26162 276.2
[M-H]- 766.26512 279.0
[M+NH4]+ 785.30622 278.6
[M+K]+ 806.23556 290.0
[M+H-H2O]+ 750.26966 266.4
[M+HCOO]- 812.27060 279.1
[M+CH3COO]- 826.28625 281.7
[M+Na-2H]- 788.24707 288.8
[M]+ 767.27185 301.3
[M]- 767.27295 301.3
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.