PubChemLite - Atorvastatin dehydro lactone (C33H31FN2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H31FN2O3/c1-22(2)31-30(33(38)35-26-12-7-4-8-13-26)29(23-10-5-3-6-11-23)32(24-16-18-25(34)19-17-24)36(31)21-20-27-14-9-15-28(37)39-27/h3-13,15-19,22,27H,14,20-21H2,1-2H3,(H,35,38)/t27-/m0/s1

InChIKey

GYIXAUAZYJKKST-MHZLTWQESA-N

Compound name

5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-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]+	523.23918	232.1
[M+Na]+	545.22112	235.9
[M-H]-	521.22462	245.1
[M+NH4]+	540.26572	235.3
[M+K]+	561.19506	229.6
[M+H-H2O]+	505.22916	218.4
[M+HCOO]-	567.23010	247.7
[M+CH3COO]-	581.24575	238.1
[M+Na-2H]-	543.20657	226.0
[M]+	522.23135	230.6
[M]-	522.23245	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.23918

232.1

[M+Na]+

545.22112

235.9

[M-H]-

521.22462

245.1

[M+NH4]+

540.26572

235.3

[M+K]+

561.19506

229.6

[M+H-H2O]+

505.22916

218.4

[M+HCOO]-

567.23010

247.7

[M+CH3COO]-

581.24575

238.1

[M+Na-2H]-

543.20657

226.0

[M]+

522.23135

230.6

[M]-

522.23245

230.6

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

Atorvastatin dehydro lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe