CID 480521

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

Structural Information

Molecular Formula
C37H54N4O10S
SMILES
CC(C)N(C(C)C)C(=O)NCCC(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/C37H54N4O10S/c1-24(2)41(25(3)4)35(43)38-16-15-37(5,6)22-40(52(45,46)27-12-13-31-32(19-27)50-23-49-31)20-30(42)29(18-26-10-8-7-9-11-26)39-36(44)51-33-21-48-34-28(33)14-17-47-34/h7-13,19,24-25,28-30,33-34,42H,14-18,20-23H2,1-6H3,(H,38,43)(H,39,44)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
NSYQJUQRAGCQLP-VTHVVLAZSA-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-[4-[di(propan-2-yl)carbamoylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.3561 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.36338 272.2
[M+Na]+ 769.34532 274.8
[M-H]- 745.34882 278.0
[M+NH4]+ 764.38992 277.0
[M+K]+ 785.31926 282.0
[M+H-H2O]+ 729.35336 260.2
[M+HCOO]- 791.35430 277.6
[M+CH3COO]- 805.36995 294.0
[M+Na-2H]- 767.33077 294.1
[M]+ 746.35555 306.2
[M]- 746.35665 306.2
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.