CID 71752587

Tipranavir glucuronide

Structural Information

Molecular Formula
C37H41F3N2O11S
SMILES
CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC=CC=C5
InChI
InChI=1S/C37H41F3N2O11S/c1-3-16-36(17-15-21-9-6-5-7-10-21)19-26(51-35-31(45)29(43)30(44)32(52-35)33(46)47)28(34(48)53-36)25(4-2)22-11-8-12-24(18-22)42-54(49,50)27-14-13-23(20-41-27)37(38,39)40/h5-14,18,20,25,29-32,35,42-45H,3-4,15-17,19H2,1-2H3,(H,46,47)/t25-,29+,30+,31-,32+,35-,36-/m1/s1
InChIKey
ODSCYUCOVFARRF-YFHPYYSLSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)pyridin-2-yl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

266
References

0
Patents

778.23834 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.24562 264.7
[M+Na]+ 801.22756 273.0
[M-H]- 777.23106 264.6
[M+NH4]+ 796.27216 268.1
[M+K]+ 817.20150 258.9
[M+H-H2O]+ 761.23560 249.7
[M+HCOO]- 823.23654 269.3
[M+CH3COO]- 837.25219 286.6
[M+Na-2H]- 799.21301 287.1
[M]+ 778.23779 288.8
[M]- 778.23889 288.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.