CID 169502174

Ortho-hydroxyatorvastatin-glucuronide

Structural Information

Molecular Formula
C39H45FN2O12
SMILES
CC(C)C1=C(C(=C(N1CCC(CC(CC(O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O
InChI
InChI=1S/C39H45FN2O12/c1-20(2)31-30(37(50)41-26-10-6-7-11-27(26)45)29(21-8-4-3-5-9-21)32(22-12-14-23(40)15-13-22)42(31)17-16-24(43)18-25(44)19-28(46)53-39-35(49)33(47)34(48)36(54-39)38(51)52/h3-15,20,24-25,28,33-36,39,43-49H,16-19H2,1-2H3,(H,41,50)(H,51,52)
InChIKey
UVABGMWXVXKANT-UHFFFAOYSA-N
Compound name
6-[7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-1,3,5-trihydroxyheptoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.29565 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.30293 238.9
[M+Na]+ 775.28487 243.5
[M+NH4]+ 770.32947 242.3
[M+K]+ 791.25881 244.7
[M-H]- 751.28837 236.5
[M+Na-2H]- 773.27032 258.5
[M]+ 752.29510 240.5
[M]- 752.29620 240.5
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.