CID 57370076

4-hydroxy atorvastatin acyl-?-d-glucuronide 80%, contains up to 20% lactone

Structural Information

Molecular Formula
C39H43FN2O12
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)O
InChI
InChI=1S/C39H43FN2O12/c1-20(2)31-30(37(50)41-24-12-14-25(43)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(40)11-9-22)42(31)17-16-26(44)18-27(45)19-28(46)53-39-35(49)33(47)34(48)36(54-39)38(51)52/h3-15,20,26-27,33-36,39,43-45,47-49H,16-19H2,1-2H3,(H,41,50)(H,51,52)/t26-,27-,33+,34+,35-,36+,39-/m1/s1
InChIKey
JJFXECUFPSHKNX-OYPMPUONSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

750.28 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.287276 263.7
[M+Na]+ 773.269218 269.9
[M-H]- 749.272724 266.2
[M+NH4]+ 768.313823 267.4
[M+K]+ 789.243158 262.4
[M+H-H2O]+ 733.277260 245.4
[M+HCOO]- 795.278201 268.5
[M+CH3COO]- 809.293851 271.6
[M+Na-2H]- 771.254666 285.5
[M]+ 750.27945142 291.4
[M]- 750.28054858 291.4
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.