CID 480584

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

Structural Information

Molecular Formula
C38H49N3O12S2
SMILES
CC(C)(CCCNS(=O)(=O)C1=CC=C(C=C1)OC)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/C38H49N3O12S2/c1-38(2,17-7-18-39-54(44,45)28-12-10-27(48-3)11-13-28)24-41(55(46,47)29-14-15-33-34(21-29)52-25-51-33)22-32(42)31(20-26-8-5-4-6-9-26)40-37(43)53-35-23-50-36-30(35)16-19-49-36/h4-6,8-15,21,30-32,35-36,39,42H,7,16-20,22-25H2,1-3H3,(H,40,43)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
SPZSRUZSDPTKMX-NKUPVFRDSA-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-[5-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.27576 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.28304 276.6
[M+Na]+ 826.26498 283.1
[M-H]- 802.26848 281.7
[M+NH4]+ 821.30958 282.0
[M+K]+ 842.23892 287.4
[M+H-H2O]+ 786.27302 265.7
[M+HCOO]- 848.27396 282.5
[M+CH3COO]- 862.28961 285.1
[M+Na-2H]- 824.25043 292.7
[M]+ 803.27521 307.4
[M]- 803.27631 307.4
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.