CID 480696

[(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-[4-[[(e)-n'-cyano-n-propyl-carbamimidoyl]amino]-2,2-dimethyl-butyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C35H48N6O9S
SMILES
CCCN=C(NCCC(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)NC#N
InChI
InChI=1S/C35H48N6O9S/c1-4-14-37-33(39-22-36)38-15-13-35(2,3)21-41(51(44,45)25-10-11-29-30(18-25)49-23-48-29)19-28(42)27(17-24-8-6-5-7-9-24)40-34(43)50-31-20-47-32-26(31)12-16-46-32/h5-11,18,26-28,31-32,42H,4,12-17,19-21,23H2,1-3H3,(H,40,43)(H2,37,38,39)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
DCSJNYVWQZQQPI-OLNQLETPSA-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-[4-[(N-cyano-N'-propylcarbamimidoyl)amino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.3204 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.32768 289.0
[M+Na]+ 751.30962 290.0
[M-H]- 727.31312 285.9
[M+NH4]+ 746.35422 290.7
[M+K]+ 767.28356 298.1
[M+H-H2O]+ 711.31766 276.5
[M+HCOO]- 773.31860 290.9
[M+CH3COO]- 787.33425 290.2
[M+Na-2H]- 749.29507 306.0
[M]+ 728.31985 314.1
[M]- 728.32095 314.1
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.