CID 480606

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

Structural Information

Molecular Formula
C37H54N4O10S
SMILES
CCN(CC)C(=O)NCCCCC(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/c1-5-40(6-2)35(43)38-18-11-10-17-37(3,4)24-41(52(45,46)27-14-15-31-32(21-27)50-25-49-31)22-30(42)29(20-26-12-8-7-9-13-26)39-36(44)51-33-23-48-34-28(33)16-19-47-34/h7-9,12-15,21,28-30,33-34,42H,5-6,10-11,16-20,22-25H2,1-4H3,(H,38,43)(H,39,44)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
YLXNHSDLDQKUJE-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-[6-(diethylcarbamoylamino)-2,2-dimethylhexyl]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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.36338 274.4
[M+Na]+ 769.34532 277.2
[M-H]- 745.34882 278.5
[M+NH4]+ 764.38992 278.7
[M+K]+ 785.31926 284.8
[M+H-H2O]+ 729.35336 262.7
[M+HCOO]- 791.35430 279.2
[M+CH3COO]- 805.36995 292.3
[M+Na-2H]- 767.33077 294.2
[M]+ 746.35555 303.7
[M]- 746.35665 303.7
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.