CID 16729790

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

Structural Information

Molecular Formula
C35H54N3O11PS
SMILES
CCOP(=O)(CCNCC1=CC=C(C=C1)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/C35H54N3O11PS/c1-6-47-50(41,48-7-2)19-17-36-21-27-10-8-26(9-11-27)20-31(37-35(40)49-33-24-46-34-30(33)16-18-45-34)32(39)23-38(22-25(3)4)51(42,43)29-14-12-28(44-5)13-15-29/h8-15,25,30-34,36,39H,6-7,16-24H2,1-5H3,(H,37,40)/t30-,31-,32+,33-,34+/m0/s1
InChIKey
CVEKMIMOTSFSJF-GYLADCCPSA-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-diethoxyphosphorylethylamino)methyl]phenyl]-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

755.32166 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.32894 267.5
[M+Na]+ 778.31088 273.2
[M-H]- 754.31438 271.7
[M+NH4]+ 773.35548 271.6
[M+K]+ 794.28482 271.8
[M+H-H2O]+ 738.31892 252.5
[M+HCOO]- 800.31986 272.6
[M+CH3COO]- 814.33551 291.3
[M+Na-2H]- 776.29633 286.0
[M]+ 755.32111 290.8
[M]- 755.32221 290.8
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.