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]+ 751.28728 263.7
[M+Na]+ 773.26922 269.9
[M-H]- 749.27272 266.2
[M+NH4]+ 768.31382 267.4
[M+K]+ 789.24316 262.4
[M+H-H2O]+ 733.27726 245.4
[M+HCOO]- 795.27820 268.5
[M+CH3COO]- 809.29385 271.6
[M+Na-2H]- 771.25467 285.5
[M]+ 750.27945 291.4
[M]- 750.28055 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.