CID 480449

((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-7-[(methylethoxy)carbonylamino]heptyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C37H53N3O11S
SMILES
CC(C)OC(=O)NCCCCCC(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/C37H53N3O11S/c1-25(2)50-35(42)38-17-10-6-9-16-37(3,4)23-40(52(44,45)27-13-14-31-32(20-27)49-24-48-31)21-30(41)29(19-26-11-7-5-8-12-26)39-36(43)51-33-22-47-34-28(33)15-18-46-34/h5,7-8,11-14,20,25,28-30,33-34,41H,6,9-10,15-19,21-24H2,1-4H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
GEXKRFZDVPZALT-VTHVVLAZSA-N
Compound name
propan-2-yl N-[7-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-6,6-dimethylheptyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.3401 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.34738 271.0
[M+Na]+ 770.32932 273.7
[M-H]- 746.33282 275.1
[M+NH4]+ 765.37392 275.0
[M+K]+ 786.30326 280.7
[M+H-H2O]+ 730.33736 259.4
[M+HCOO]- 792.33830 275.7
[M+CH3COO]- 806.35395 287.6
[M+Na-2H]- 768.31477 288.9
[M]+ 747.33955 297.8
[M]- 747.34065 297.8
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.