CID 480685

((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-(1,3-dioxan-5-yloxycarbonylamino)-2,2-dimethylpentyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C36H49N3O13S
SMILES
CC(C)(CCCNC(=O)OC1COCOC1)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/C36H49N3O13S/c1-36(2,12-6-13-37-34(41)51-25-18-45-22-46-19-25)21-39(53(43,44)26-9-10-30-31(16-26)50-23-49-30)17-29(40)28(15-24-7-4-3-5-8-24)38-35(42)52-32-20-48-33-27(32)11-14-47-33/h3-5,7-10,16,25,27-29,32-33,40H,6,11-15,17-23H2,1-2H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
RRFJXIYEPJORCG-MSUBEGKCSA-N
Compound name
1,3-dioxan-5-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

763.2986 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.30588 279.1
[M+Na]+ 786.28782 278.9
[M-H]- 762.29132 281.6
[M+NH4]+ 781.33242 282.1
[M+K]+ 802.26176 290.4
[M+H-H2O]+ 746.29586 270.9
[M+HCOO]- 808.29680 282.6
[M+CH3COO]- 822.31245 285.2
[M+Na-2H]- 784.27327 296.6
[M]+ 763.29805 301.6
[M]- 763.29915 301.6
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.