CID 480460

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{[(4-aminophenyl)sulfonyl] [4-(ethoxycarbonylamino)-2,2-dimethylbutyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C32H46N4O9S
SMILES
CCOC(=O)NCCC(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=CC=C(C=C4)N
InChI
InChI=1S/C32H46N4O9S/c1-4-42-30(38)34-16-15-32(2,3)21-36(46(40,41)24-12-10-23(33)11-13-24)19-27(37)26(18-22-8-6-5-7-9-22)35-31(39)45-28-20-44-29-25(28)14-17-43-29/h5-13,25-29,37H,4,14-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
XPRGKGSRBDMAFP-WNJKUOTESA-N
Compound name
ethyl N-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-3,3-dimethylbutyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.2985 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.30578 249.5
[M+Na]+ 685.28772 243.3
[M-H]- 661.29122 257.9
[M+NH4]+ 680.33232 248.7
[M+K]+ 701.26166 247.3
[M+H-H2O]+ 645.29576 242.9
[M+HCOO]- 707.29670 257.3
[M+CH3COO]- 721.31235 275.3
[M+Na-2H]- 683.27317 277.8
[M]+ 662.29795 254.6
[M]- 662.29905 254.6
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.