CID 480576

[(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-[5-(3,3-dimethylbutanoylamino)-2,2-dimethyl-pentyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C37H53N3O10S
SMILES
CC(C)(C)CC(=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/C37H53N3O10S/c1-36(2,3)20-33(42)38-16-9-15-37(4,5)23-40(51(44,45)26-12-13-30-31(19-26)49-24-48-30)21-29(41)28(18-25-10-7-6-8-11-25)39-35(43)50-32-22-47-34-27(32)14-17-46-34/h6-8,10-13,19,27-29,32,34,41H,9,14-18,20-24H2,1-5H3,(H,38,42)(H,39,43)/t27-,28-,29+,32-,34+/m0/s1
InChIKey
DEXHNJBAIUGFNY-NKXYWIOLSA-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-(3,3-dimethylbutanoylamino)-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

731.34515 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.35243 268.0
[M+Na]+ 754.33437 271.9
[M-H]- 730.33787 272.0
[M+NH4]+ 749.37897 272.3
[M+K]+ 770.30831 278.0
[M+H-H2O]+ 714.34241 256.4
[M+HCOO]- 776.34335 273.0
[M+CH3COO]- 790.35900 285.1
[M+Na-2H]- 752.31982 285.2
[M]+ 731.34460 293.9
[M]- 731.34570 293.9
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.