PubChemLite - Atorvastatin epoxy tetrahydrofuran impurity (C26H24FNO5)

Structural Information

Molecular Formula

SMILES

CC(C)C1(C2(C(O2)(C(O1)(C3=CC=C(C=C3)F)O)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5)O

InChI

InChI=1S/C26H24FNO5/c1-17(2)25(30)24(22(29)28-21-11-7-4-8-12-21)23(32-24,18-9-5-3-6-10-18)26(31,33-25)19-13-15-20(27)16-14-19/h3-17,30-31H,1-2H3,(H,28,29)

InChIKey

NNEBPPHOMFPLDK-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-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]+	450.17113	204.3
[M+Na]+	472.15307	217.3
[M+NH4]+	467.19767	215.9
[M+K]+	488.12701	207.9
[M-H]-	448.15657	218.5
[M+Na-2H]-	470.13852	217.6
[M]+	449.16330	212.0
[M]-	449.16440	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.17113

204.3

[M+Na]+

472.15307

217.3

[M+NH4]+

467.19767

215.9

[M+K]+

488.12701

207.9

[M-H]-

448.15657

218.5

[M+Na-2H]-

470.13852

217.6

[M]+

449.16330

212.0

[M]-

449.16440

212.0

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

Atorvastatin epoxy tetrahydrofuran impurity

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe