CID 480613

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

Structural Information

Molecular Formula
C38H49N3O11S2
SMILES
CC(C)(CCCCNS(=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/C38H49N3O11S2/c1-38(2,18-9-10-19-39-53(44,45)28-13-7-4-8-14-28)25-41(54(46,47)29-15-16-33-34(22-29)51-26-50-33)23-32(42)31(21-27-11-5-3-6-12-27)40-37(43)52-35-24-49-36-30(35)17-20-48-36/h3-8,11-16,22,30-32,35-36,39,42H,9-10,17-21,23-26H2,1-2H3,(H,40,43)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
UNYYFLHZBOWZKW-NKUPVFRDSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[6-(benzenesulfonamido)-2,2-dimethylhexyl]-(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

787.2808 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.28808 275.5
[M+Na]+ 810.27002 282.0
[M-H]- 786.27352 280.4
[M+NH4]+ 805.31462 280.9
[M+K]+ 826.24396 286.7
[M+H-H2O]+ 770.27806 264.1
[M+HCOO]- 832.27900 281.4
[M+CH3COO]- 846.29465 288.4
[M+Na-2H]- 808.25547 291.2
[M]+ 787.28025 306.6
[M]- 787.28135 306.6
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.