CID 480564

((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-{[bis(methylethyl)amino]carbonylamino}-2,2-dimethylpentyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C38H56N4O10S
SMILES
CC(C)N(C(C)C)C(=O)NCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C38H56N4O10S/c1-25(2)42(26(3)4)36(44)39-17-10-16-38(5,6)23-41(53(46,47)28-13-14-32-33(20-28)51-24-50-32)21-31(43)30(19-27-11-8-7-9-12-27)40-37(45)52-34-22-49-35-29(34)15-18-48-35/h7-9,11-14,20,25-26,29-31,34-35,43H,10,15-19,21-24H2,1-6H3,(H,39,44)(H,40,45)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
ZHLQYHDTFNHSDX-DDRLJDNISA-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-[di(propan-2-yl)carbamoylamino]-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

760.3717 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.37898 274.8
[M+Na]+ 783.36092 277.5
[M-H]- 759.36442 280.7
[M+NH4]+ 778.40552 279.7
[M+K]+ 799.33486 284.5
[M+H-H2O]+ 743.36896 262.8
[M+HCOO]- 805.36990 280.1
[M+CH3COO]- 819.38555 296.5
[M+Na-2H]- 781.34637 296.8
[M]+ 760.37115 308.8
[M]- 760.37225 308.8
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.