CID 480653

((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-[(phenylsulfonyl)amino]heptyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C39H51N3O11S2
SMILES
CC(C)(CCCCCNS(=O)(=O)C1=CC=CC=C1)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/C39H51N3O11S2/c1-39(2,19-10-5-11-20-40-54(45,46)29-14-8-4-9-15-29)26-42(55(47,48)30-16-17-34-35(23-30)52-27-51-34)24-33(43)32(22-28-12-6-3-7-13-28)41-38(44)53-36-25-50-37-31(36)18-21-49-37/h3-4,6-9,12-17,23,31-33,36-37,40,43H,5,10-11,18-22,24-27H2,1-2H3,(H,41,44)/t31-,32-,33+,36-,37+/m0/s1
InChIKey
OTKUXXPACBMCAD-TXNICTPDSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[7-(benzenesulfonamido)-2,2-dimethylheptyl]-(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

801.2965 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.30378 278.1
[M+Na]+ 824.28572 284.6
[M-H]- 800.28922 283.0
[M+NH4]+ 819.33032 283.5
[M+K]+ 840.25966 289.1
[M+H-H2O]+ 784.29376 266.6
[M+HCOO]- 846.29470 284.0
[M+CH3COO]- 860.31035 290.9
[M+Na-2H]- 822.27117 293.9
[M]+ 801.29595 309.2
[M]- 801.29705 309.2
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.