PubChemLite - P-hydroxyatorvastatin lactone (C33H33FN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)O

InChI

InChI=1S/C33H33FN2O5/c1-20(2)31-30(33(40)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)17-16-27-18-26(38)19-28(39)41-27/h3-15,20,26-27,37-38H,16-19H2,1-2H3,(H,35,40)/t26-,27-/m1/s1

InChIKey

KDJMDZSAAFACAM-KAYWLYCHSA-N

Compound name

5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(4-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide

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]+	557.24465	237.6
[M+Na]+	579.22659	240.6
[M-H]-	555.23009	248.5
[M+NH4]+	574.27119	238.3
[M+K]+	595.20053	235.3
[M+H-H2O]+	539.23463	224.8
[M+HCOO]-	601.23557	249.1
[M+CH3COO]-	615.25122	253.7
[M+Na-2H]-	577.21204	229.2
[M]+	556.23682	235.1
[M]-	556.23792	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.24465

237.6

[M+Na]+

579.22659

240.6

[M-H]-

555.23009

248.5

[M+NH4]+

574.27119

238.3

[M+K]+

595.20053

235.3

[M+H-H2O]+

539.23463

224.8

[M+HCOO]-

601.23557

249.1

[M+CH3COO]-

615.25122

253.7

[M+Na-2H]-

577.21204

229.2

[M]+

556.23682

235.1

[M]-

556.23792

235.1

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

P-hydroxyatorvastatin lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe