CID 480604

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

Structural Information

Molecular Formula
C37H51N3O11S
SMILES
CC(C)(CCCCNC(=O)OCCC=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/C37H51N3O11S/c1-4-5-18-47-35(42)38-17-10-9-16-37(2,3)24-40(52(44,45)27-13-14-31-32(21-27)50-25-49-31)22-30(41)29(20-26-11-7-6-8-12-26)39-36(43)51-33-23-48-34-28(33)15-19-46-34/h4,6-8,11-14,21,28-30,33-34,41H,1,5,9-10,15-20,22-25H2,2-3H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
KNMWNAJHEUMJHF-VTHVVLAZSA-N
Compound name
but-3-enyl N-[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.3244 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.33168 270.6
[M+Na]+ 768.31362 273.2
[M-H]- 744.31712 273.9
[M+NH4]+ 763.35822 274.3
[M+K]+ 784.28756 280.5
[M+H-H2O]+ 728.32166 259.0
[M+HCOO]- 790.32260 275.0
[M+CH3COO]- 804.33825 286.4
[M+Na-2H]- 766.29907 287.3
[M]+ 745.32385 295.1
[M]- 745.32495 295.1
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.