CID 480698

[(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-[[(e)-n'-cyanocarbamimidoyl]amino]-2,2-dimethyl-pentyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C33H44N6O9S
SMILES
CC(C)(CCCN=C(N)NC#N)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/C33H44N6O9S/c1-33(2,12-6-13-36-31(35)37-20-34)19-39(49(42,43)23-9-10-27-28(16-23)47-21-46-27)17-26(40)25(15-22-7-4-3-5-8-22)38-32(41)48-29-18-45-30-24(29)11-14-44-30/h3-5,7-10,16,24-26,29-30,40H,6,11-15,17-19,21H2,1-2H3,(H,38,41)(H3,35,36,37)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
JOKQEAJQRQGTOU-UGSBDYSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[5-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylpentyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.28906 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.29634 284.4
[M+Na]+ 723.27828 285.3
[M-H]- 699.28178 281.2
[M+NH4]+ 718.32288 286.1
[M+K]+ 739.25222 294.1
[M+H-H2O]+ 683.28632 272.0
[M+HCOO]- 745.28726 286.4
[M+CH3COO]- 759.30291 285.9
[M+Na-2H]- 721.26373 301.3
[M]+ 700.28851 309.6
[M]- 700.28961 309.6
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.