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
2
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 264.3
[M+Na]+ 775.28487 270.5
[M-H]- 751.28837 266.5
[M+NH4]+ 770.32947 268.0
[M+K]+ 791.25881 263.7
[M+H-H2O]+ 735.29291 246.0
[M+HCOO]- 797.29385 269.0
[M+CH3COO]- 811.30950 272.2
[M+Na-2H]- 773.27032 286.4
[M]+ 752.29510 291.8
[M]- 752.29620 291.8
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.