CID 480704

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

Structural Information

Molecular Formula
C37H52N6O9S
SMILES
CCCN=C(NCCCCC(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/C37H52N6O9S/c1-4-16-39-35(41-24-38)40-17-9-8-15-37(2,3)23-43(53(46,47)27-12-13-31-32(20-27)51-25-50-31)21-30(44)29(19-26-10-6-5-7-11-26)42-36(45)52-33-22-49-34-28(33)14-18-48-34/h5-7,10-13,20,28-30,33-34,44H,4,8-9,14-19,21-23,25H2,1-3H3,(H,42,45)(H2,39,40,41)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
CULFVNJZTCHWMV-VTHVVLAZSA-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-[6-[(N-cyano-N'-propylcarbamimidoyl)amino]-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.3516 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.35888 293.9
[M+Na]+ 779.34082 294.9
[M-H]- 755.34432 290.8
[M+NH4]+ 774.38542 295.5
[M+K]+ 795.31476 302.8
[M+H-H2O]+ 739.34886 281.2
[M+HCOO]- 801.34980 295.6
[M+CH3COO]- 815.36545 294.7
[M+Na-2H]- 777.32627 311.1
[M]+ 756.35105 319.1
[M]- 756.35215 319.1
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.