CID 480708

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

Structural Information

Molecular Formula
C38H54N6O9S
SMILES
CCCN=C(NCCCCCC(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/C38H54N6O9S/c1-4-17-40-36(42-25-39)41-18-10-6-9-16-38(2,3)24-44(54(47,48)28-13-14-32-33(21-28)52-26-51-32)22-31(45)30(20-27-11-7-5-8-12-27)43-37(46)53-34-23-50-35-29(34)15-19-49-35/h5,7-8,11-14,21,29-31,34-35,45H,4,6,9-10,15-20,22-24,26H2,1-3H3,(H,43,46)(H2,40,41,42)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
IXGGYPVQFTUORR-DDRLJDNISA-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-[7-[(N-cyano-N'-propylcarbamimidoyl)amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.3673 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.37458 296.3
[M+Na]+ 793.35652 297.3
[M-H]- 769.36002 293.2
[M+NH4]+ 788.40112 298.0
[M+K]+ 809.33046 305.1
[M+H-H2O]+ 753.36456 283.6
[M+HCOO]- 815.36550 298.0
[M+CH3COO]- 829.38115 296.9
[M+Na-2H]- 791.34197 313.6
[M]+ 770.36675 321.5
[M]- 770.36785 321.5
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.