PubChemLite - Atorvastatin ethyl ester (C35H39FN2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C[C@@H](C[C@@H](CCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)O)O

InChI

InChI=1S/C35H39FN2O5/c1-4-43-30(41)22-29(40)21-28(39)19-20-38-33(23(2)3)32(35(42)37-27-13-9-6-10-14-27)31(24-11-7-5-8-12-24)34(38)25-15-17-26(36)18-16-25/h5-18,23,28-29,39-40H,4,19-22H2,1-3H3,(H,37,42)/t28-,29-/m1/s1

InChIKey

CXXBPVDOSCOVJU-FQLXRVMXSA-N

Compound name

ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

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]+	587.29158	245.0
[M+Na]+	609.27352	244.8
[M-H]-	585.27702	251.5
[M+NH4]+	604.31812	245.5
[M+K]+	625.24746	239.9
[M+H-H2O]+	569.28156	232.5
[M+HCOO]-	631.28250	257.1
[M+CH3COO]-	645.29815	258.9
[M+Na-2H]-	607.25897	235.0
[M]+	586.28375	246.1
[M]-	586.28485	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.29158

245.0

[M+Na]+

609.27352

244.8

[M-H]-

585.27702

251.5

[M+NH4]+

604.31812

245.5

[M+K]+

625.24746

239.9

[M+H-H2O]+

569.28156

232.5

[M+HCOO]-

631.28250

257.1

[M+CH3COO]-

645.29815

258.9

[M+Na-2H]-

607.25897

235.0

[M]+

586.28375

246.1

[M]-

586.28485

246.1

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

Atorvastatin ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe