PubChemLite - Defluoro atorvastatin calcium salt (C33H36N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H36N2O5/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39)/t26-,27-/m1/s1

InChIKey

SWFBJYRYCRZMSB-KAYWLYCHSA-N

Compound name

(3R,5R)-7-[2,3-diphenyl-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]+	541.26973	232.1
[M+Na]+	563.25167	231.4
[M-H]-	539.25517	238.8
[M+NH4]+	558.29627	233.5
[M+K]+	579.22561	226.6
[M+H-H2O]+	523.25971	221.1
[M+HCOO]-	585.26065	244.5
[M+CH3COO]-	599.27630	248.2
[M+Na-2H]-	561.23712	224.1
[M]+	540.26190	231.5
[M]-	540.26300	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.26973

232.1

[M+Na]+

563.25167

231.4

[M-H]-

539.25517

238.8

[M+NH4]+

558.29627

233.5

[M+K]+

579.22561

226.6

[M+H-H2O]+

523.25971

221.1

[M+HCOO]-

585.26065

244.5

[M+CH3COO]-

599.27630

248.2

[M+Na-2H]-

561.23712

224.1

[M]+

540.26190

231.5

[M]-

540.26300

231.5

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

Defluoro atorvastatin calcium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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