PubChemLite - Atorvastatin acetonide tert-butyl ester (C40H47FN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1

InChIKey

NPPZOMYSGNZDKY-ROJLCIKYSA-N

Compound name

tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

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]+	655.35418	265.5
[M+Na]+	677.33612	266.9
[M-H]-	653.33962	278.5
[M+NH4]+	672.38072	264.2
[M+K]+	693.31006	264.8
[M+H-H2O]+	637.34416	252.4
[M+HCOO]-	699.34510	274.2
[M+CH3COO]-	713.36075	275.5
[M+Na-2H]-	675.32157	257.2
[M]+	654.34635	267.9
[M]-	654.34745	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.35418

265.5

[M+Na]+

677.33612

266.9

[M-H]-

653.33962

278.5

[M+NH4]+

672.38072

264.2

[M+K]+

693.31006

264.8

[M+H-H2O]+

637.34416

252.4

[M+HCOO]-

699.34510

274.2

[M+CH3COO]-

713.36075

275.5

[M+Na-2H]-

675.32157

257.2

[M]+

654.34635

267.9

[M]-

654.34745

267.9

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

Atorvastatin acetonide tert-butyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe