CID 480694

[(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'-cyanocarbamimidoyl]amino]-2,2-dimethyl-butyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C32H42N6O9S
SMILES
CC(C)(CCN=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/C32H42N6O9S/c1-32(2,11-12-35-30(34)36-19-33)18-38(48(41,42)22-8-9-26-27(15-22)46-20-45-26)16-25(39)24(14-21-6-4-3-5-7-21)37-31(40)47-28-17-44-29-23(28)10-13-43-29/h3-9,15,23-25,28-29,39H,10-14,16-18,20H2,1-2H3,(H,37,40)(H3,34,35,36)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
KBWFTIONEJELJH-KTJDEMTHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylbutyl]-(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

686.2734 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.28068 282.0
[M+Na]+ 709.26262 282.9
[M-H]- 685.26612 278.8
[M+NH4]+ 704.30722 283.7
[M+K]+ 725.23656 291.8
[M+H-H2O]+ 669.27066 269.6
[M+HCOO]- 731.27160 284.0
[M+CH3COO]- 745.28725 283.6
[M+Na-2H]- 707.24807 298.8
[M]+ 686.27285 307.1
[M]- 686.27395 307.1
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.