PubChemLite - Para-hydroxyatorvastatin (C33H35FN2O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O

InChI

InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)

InChIKey

SOZOATLLFFVAPM-UHFFFAOYSA-N

Compound name

7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	575.25518	242.9
[M+Na]+	597.23712	251.1
[M+NH4]+	592.28172	244.0
[M+K]+	613.21106	249.0
[M-H]-	573.24062	245.0
[M+Na-2H]-	595.22257	246.0
[M]+	574.24735	244.1
[M]-	574.24845	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.25518

242.9

[M+Na]+

597.23712

251.1

[M+NH4]+

592.28172

244.0

[M+K]+

613.21106

249.0

[M-H]-

573.24062

245.0

[M+Na-2H]-

595.22257

246.0

[M]+

574.24735

244.1

[M]-

574.24845

244.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Para-hydroxyatorvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe