CID 480701

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-{(1s,2r)-3-[(5-{[(1z)-2-aza-1-(dimethylamino)-2-cyanovinyl]amino}-2,2-dimethylpentyl)(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl)amino]-2-hydroxy-1- benzylpropyl} carboxamide

Structural Information

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

728.3204 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.32768 288.3
[M+Na]+ 751.30962 289.3
[M-H]- 727.31312 286.2
[M+NH4]+ 746.35422 290.3
[M+K]+ 767.28356 296.7
[M+H-H2O]+ 711.31766 275.8
[M+HCOO]- 773.31860 290.5
[M+CH3COO]- 787.33425 292.3
[M+Na-2H]- 749.29507 306.2
[M]+ 728.31985 315.7
[M]- 728.32095 315.7
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.