PubChemLite - Pitavastatin (C25H24FNO4)

Structural Information

Molecular Formula

SMILES

C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F

InChI

InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1

InChIKey

VGYFMXBACGZSIL-MCBHFWOFSA-N

Compound name

(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic 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]+	422.17623	193.8
[M+Na]+	444.15817	200.1
[M-H]-	420.16167	197.6
[M+NH4]+	439.20277	196.6
[M+K]+	460.13211	192.3
[M+H-H2O]+	404.16621	184.3
[M+HCOO]-	466.16715	206.2
[M+CH3COO]-	480.18280	224.3
[M+Na-2H]-	442.14362	192.3
[M]+	421.16840	194.6
[M]-	421.16950	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.17623

193.8

[M+Na]+

444.15817

200.1

[M-H]-

420.16167

197.6

[M+NH4]+

439.20277

196.6

[M+K]+

460.13211

192.3

[M+H-H2O]+

404.16621

184.3

[M+HCOO]-

466.16715

206.2

[M+CH3COO]-

480.18280

224.3

[M+Na-2H]-

442.14362

192.3

[M]+

421.16840

194.6

[M]-

421.16950

194.6

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

Pitavastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe