CID 16729717

[[4-[(2s,3r)-2-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butyl]phenoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate

Structural Information

Molecular Formula
C39H57N2O18PS
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C39H57N2O18PS/c1-25(2)19-41(61(47,48)31-14-12-29(49-7)13-15-31)20-34(42)33(40-37(43)59-35-21-51-36-32(35)16-17-50-36)18-28-8-10-30(11-9-28)54-24-60(46,55-22-52-38(44)57-26(3)4)56-23-53-39(45)58-27(5)6/h8-15,25-27,32-36,42H,16-24H2,1-7H3,(H,40,43)/t32-,33-,34+,35-,36+/m0/s1
InChIKey
BFTILQJBNMABQW-OVGKCMKNSA-N
Compound name
[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.30646 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.31374 274.7
[M+Na]+ 927.29568 277.5
[M-H]- 903.29918 282.3
[M+NH4]+ 922.34028 278.6
[M+K]+ 943.26962 273.9
[M+H-H2O]+ 887.30372 259.4
[M+HCOO]- 949.30466 279.4
[M+CH3COO]- 963.32031 309.3
[M+Na-2H]- 925.28113 295.0
[M]+ 904.30591 298.3
[M]- 904.30701 298.3
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.