CID 480596

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(3-methylbutanoylamino)hexyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C37H53N3O10S
SMILES
CC(C)CC(=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/C37H53N3O10S/c1-25(2)18-34(42)38-16-9-8-15-37(3,4)23-40(51(44,45)27-12-13-31-32(20-27)49-24-48-31)21-30(41)29(19-26-10-6-5-7-11-26)39-36(43)50-33-22-47-35-28(33)14-17-46-35/h5-7,10-13,20,25,28-30,33,35,41H,8-9,14-19,21-24H2,1-4H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,35+/m0/s1
InChIKey
AEMJLVXXZAMPNK-DPTDKKPSSA-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-[2,2-dimethyl-6-(3-methylbutanoylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.34515 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.35243 269.4
[M+Na]+ 754.33437 272.5
[M-H]- 730.33787 273.6
[M+NH4]+ 749.37897 273.7
[M+K]+ 770.30831 279.5
[M+H-H2O]+ 714.34241 257.8
[M+HCOO]- 776.34335 274.4
[M+CH3COO]- 790.35900 286.1
[M+Na-2H]- 752.31982 287.6
[M]+ 731.34460 297.3
[M]- 731.34570 297.3
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.