PubChemLite - Fluoroatorvastatin (C33H34F2N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C33H34F2N2O5/c1-20(2)31-30(33(42)36-25-6-4-3-5-7-25)29(21-8-12-23(34)13-9-21)32(22-10-14-24(35)15-11-22)37(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1

InChIKey

UNKLVVGSJZVOBR-KAYWLYCHSA-N

Compound name

(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-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]+	577.25088	238.8
[M+Na]+	599.23282	240.0
[M-H]-	575.23632	243.5
[M+NH4]+	594.27742	239.2
[M+K]+	615.20676	234.4
[M+H-H2O]+	559.24086	226.3
[M+HCOO]-	621.24180	249.0
[M+CH3COO]-	635.25745	256.0
[M+Na-2H]-	597.21827	228.3
[M]+	576.24305	237.2
[M]-	576.24415	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.25088

238.8

[M+Na]+

599.23282

240.0

[M-H]-

575.23632

243.5

[M+NH4]+

594.27742

239.2

[M+K]+

615.20676

234.4

[M+H-H2O]+

559.24086

226.3

[M+HCOO]-

621.24180

249.0

[M+CH3COO]-

635.25745

256.0

[M+Na-2H]-

597.21827

228.3

[M]+

576.24305

237.2

[M]-

576.24415

237.2

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

Fluoroatorvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe