CID 480697

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

Structural Information

Molecular Formula
C34H46N6O9S
SMILES
CC(C)(CCN=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/C34H46N6O9S/c1-34(2,13-14-36-32(37-21-35)39(3)4)20-40(50(43,44)24-10-11-28-29(17-24)48-22-47-28)18-27(41)26(16-23-8-6-5-7-9-23)38-33(42)49-30-19-46-31-25(30)12-15-45-31/h5-11,17,25-27,30-31,41H,12-16,18-20,22H2,1-4H3,(H,36,37)(H,38,42)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
ILTPLWFSTMUFNJ-JIPUOCAHSA-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-[4-[[(cyanoamino)-(dimethylamino)methylidene]amino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.3047 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.31198 285.9
[M+Na]+ 737.29392 286.9
[M-H]- 713.29742 283.8
[M+NH4]+ 732.33852 287.9
[M+K]+ 753.26786 294.4
[M+H-H2O]+ 697.30196 273.5
[M+HCOO]- 759.30290 288.2
[M+CH3COO]- 773.31855 290.0
[M+Na-2H]- 735.27937 303.7
[M]+ 714.30415 313.2
[M]- 714.30525 313.2
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.