PubChemLite - Pitavastatin lactone (C25H22FNO3)

Structural Information

Molecular Formula

SMILES

C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H]4C[C@H](CC(=O)O4)O)C5=CC=C(C=C5)F

InChI

InChI=1S/C25H22FNO3/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-19-13-18(28)14-23(29)30-19/h1-4,7-12,16,18-19,28H,5-6,13-14H2/b12-11+/t18-,19-/m1/s1

InChIKey

XJVKVAFYQRWVAJ-MCBHFWOFSA-N

Compound name

(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

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]+	404.16568	202.8
[M+Na]+	426.14762	219.2
[M+NH4]+	421.19222	210.5
[M+K]+	442.12156	211.3
[M-H]-	402.15112	216.6
[M+Na-2H]-	424.13307	211.8
[M]+	403.15785	210.2
[M]-	403.15895	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.16568

202.8

[M+Na]+

426.14762

219.2

[M+NH4]+

421.19222

210.5

[M+K]+

442.12156

211.3

[M-H]-

402.15112

216.6

[M+Na-2H]-

424.13307

211.8

[M]+

403.15785

210.2

[M]-

403.15895

210.2

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

Pitavastatin lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe