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]+	575.255176	237.4
[M+Na]+	597.237118	237.7
[M-H]-	573.240624	242.2
[M+NH4]+	592.281723	237.2
[M+K]+	613.211058	233.0
[M+H-H2O]+	557.245160	226.0
[M+HCOO]-	619.246101	247.4
[M+CH3COO]-	633.261751	253.9
[M+Na-2H]-	595.222566	227.5
[M]+	574.24735142	236.4
[M]-	574.24844858	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.255176

237.4

[M+Na]+

597.237118

237.7

[M-H]-

573.240624

242.2

[M+NH4]+

592.281723

237.2

[M+K]+

613.211058

233.0

[M+H-H2O]+

557.245160

226.0

[M+HCOO]-

619.246101

247.4

[M+CH3COO]-

633.261751

253.9

[M+Na-2H]-

595.222566

227.5

[M]+

574.24735142

236.4

[M]-

574.24844858

236.4

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