CID 16729735

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

Structural Information

Molecular Formula
C33H51N4O10PS
SMILES
CCNP(=O)(COC1=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)NCC
InChI
InChI=1S/C33H51N4O10PS/c1-6-34-48(40,35-7-2)22-46-26-10-8-24(9-11-26)18-29(36-33(39)47-31-21-45-32-28(31)16-17-44-32)30(38)20-37(19-23(3)4)49(41,42)27-14-12-25(43-5)13-15-27/h8-15,23,28-32,38H,6-7,16-22H2,1-5H3,(H,36,39)(H2,34,35,40)/t28-,29-,30+,31-,32+/m0/s1
InChIKey
LRRXTETZOHSUOR-FXSYQQGGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(ethylamino)phosphorylmethoxy]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

726.30634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.31362 264.9
[M+Na]+ 749.29556 270.4
[M-H]- 725.29906 268.8
[M+NH4]+ 744.34016 269.2
[M+K]+ 765.26950 270.7
[M+H-H2O]+ 709.30360 249.8
[M+HCOO]- 771.30454 270.1
[M+CH3COO]- 785.32019 289.4
[M+Na-2H]- 747.28101 285.1
[M]+ 726.30579 290.5
[M]- 726.30689 290.5
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.