CID 480646

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-((2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) {2,2-dimethyl-7-[(1-methylvinyloxy)carbonylamino]heptyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C37H51N3O11S
SMILES
CC(=C)OC(=O)NCCCCCC(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/C37H51N3O11S/c1-25(2)50-35(42)38-17-10-6-9-16-37(3,4)23-40(52(44,45)27-13-14-31-32(20-27)49-24-48-31)21-30(41)29(19-26-11-7-5-8-12-26)39-36(43)51-33-22-47-34-28(33)15-18-46-34/h5,7-8,11-14,20,28-30,33-34,41H,1,6,9-10,15-19,21-24H2,2-4H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
OCNSLFBOKLDRDY-VTHVVLAZSA-N
Compound name
prop-1-en-2-yl N-[7-[[(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]-6,6-dimethylheptyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.3244 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.33168 269.2
[M+Na]+ 768.31362 271.8
[M-H]- 744.31712 273.4
[M+NH4]+ 763.35822 273.3
[M+K]+ 784.28756 278.8
[M+H-H2O]+ 728.32166 257.5
[M+HCOO]- 790.32260 273.9
[M+CH3COO]- 804.33825 287.2
[M+Na-2H]- 766.29907 287.1
[M]+ 745.32385 296.1
[M]- 745.32495 296.1
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.