CID 480705

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

Structural Information

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

742.336 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.34328 290.7
[M+Na]+ 765.32522 291.8
[M-H]- 741.32872 288.6
[M+NH4]+ 760.36982 292.7
[M+K]+ 781.29916 299.0
[M+H-H2O]+ 725.33326 278.1
[M+HCOO]- 787.33420 292.9
[M+CH3COO]- 801.34985 294.6
[M+Na-2H]- 763.31067 308.7
[M]+ 742.33545 318.1
[M]- 742.33655 318.1
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.