CID 480700

[(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'-cyano-n-propyl-carbamimidoyl]amino]-2,2-dimethyl-pentyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C36H50N6O9S
SMILES
CCCN=C(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)NC#N
InChI
InChI=1S/C36H50N6O9S/c1-4-15-38-34(40-23-37)39-16-8-14-36(2,3)22-42(52(45,46)26-11-12-30-31(19-26)50-24-49-30)20-29(43)28(18-25-9-6-5-7-10-25)41-35(44)51-32-21-48-33-27(32)13-17-47-33/h5-7,9-12,19,27-29,32-33,43H,4,8,13-18,20-22,24H2,1-3H3,(H,41,44)(H2,38,39,40)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
MNKRBCOEORLVBE-MSUBEGKCSA-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-[(N-cyano-N'-propylcarbamimidoyl)amino]-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

742.336 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.34328 291.4
[M+Na]+ 765.32522 292.4
[M-H]- 741.32872 288.4
[M+NH4]+ 760.36982 293.1
[M+K]+ 781.29916 300.5
[M+H-H2O]+ 725.33326 278.9
[M+HCOO]- 787.33420 293.3
[M+CH3COO]- 801.34985 292.4
[M+Na-2H]- 763.31067 308.5
[M]+ 742.33545 316.6
[M]- 742.33655 316.6
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.