CID 16729803

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-[[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]methyl]-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C32H55N4O11PS
SMILES
CCOP(=O)(CCN1CCN(CC1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC
InChI
InChI=1S/C32H55N4O11PS/c1-6-45-48(39,46-7-2)19-17-34-13-15-35(16-14-34)21-28(33-32(38)47-30-23-44-31-27(30)12-18-43-31)29(37)22-36(20-24(3)4)49(40,41)26-10-8-25(42-5)9-11-26/h8-11,24,27-31,37H,6-7,12-23H2,1-5H3,(H,33,38)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
GLQGGFLLHKPQSO-XVEIJSAGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.3326 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.33988 256.1
[M+Na]+ 757.32182 259.5
[M-H]- 733.32532 255.5
[M+NH4]+ 752.36642 257.8
[M+K]+ 773.29576 256.5
[M+H-H2O]+ 717.32986 247.5
[M+HCOO]- 779.33080 259.0
[M+CH3COO]- 793.34645 284.2
[M+Na-2H]- 755.30727 267.3
[M]+ 734.33205 270.8
[M]- 734.33315 270.8
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.