CID 480573

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

Structural Information

Molecular Formula
C39H49N3O12S
SMILES
CC(C)(CCCNC(=O)OC1=CC=C(C=C1)OC)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C39H49N3O12S/c1-39(2,17-7-18-40-37(44)53-28-12-10-27(48-3)11-13-28)24-42(55(46,47)29-14-15-33-34(21-29)52-25-51-33)22-32(43)31(20-26-8-5-4-6-9-26)41-38(45)54-35-23-50-36-30(35)16-19-49-36/h4-6,8-15,21,30-32,35-36,43H,7,16-20,22-25H2,1-3H3,(H,40,44)(H,41,45)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
ZJRYZGHPQPNBAI-NKUPVFRDSA-N
Compound name
(4-methoxyphenyl) 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

783.3037 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.31098 278.4
[M+Na]+ 806.29292 282.5
[M-H]- 782.29642 283.0
[M+NH4]+ 801.33752 282.9
[M+K]+ 822.26686 288.7
[M+H-H2O]+ 766.30096 266.2
[M+HCOO]- 828.30190 283.4
[M+CH3COO]- 842.31755 292.1
[M+Na-2H]- 804.27837 295.4
[M]+ 783.30315 306.9
[M]- 783.30425 306.9
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.