CID 480437

((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-5-[(methylethoxy)carbonylamino]pentyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C35H49N3O11S
SMILES
CC(C)OC(=O)NCCCC(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/C35H49N3O11S/c1-23(2)48-33(40)36-15-8-14-35(3,4)21-38(50(42,43)25-11-12-29-30(18-25)47-22-46-29)19-28(39)27(17-24-9-6-5-7-10-24)37-34(41)49-31-20-45-32-26(31)13-16-44-32/h5-7,9-12,18,23,26-28,31-32,39H,8,13-17,19-22H2,1-4H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
MVWYAIATNIQODC-OLNQLETPSA-N
Compound name
propan-2-yl N-[5-[[(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]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.3088 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.31608 265.6
[M+Na]+ 742.29802 268.3
[M-H]- 718.30152 269.7
[M+NH4]+ 737.34262 269.7
[M+K]+ 758.27196 275.6
[M+H-H2O]+ 702.30606 254.2
[M+HCOO]- 764.30700 270.5
[M+CH3COO]- 778.32265 282.5
[M+Na-2H]- 740.28347 283.4
[M]+ 719.30825 292.4
[M]- 719.30935 292.4
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.