PubChemLite - Dalvastatin (C24H31FO3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=C(C(CC(C2)(C)C)(C)C)/C=C/[C@@H]3C[C@H](CC(=O)O3)O)F

InChI

InChI=1S/C24H31FO3/c1-15-10-16(6-9-21(15)25)19-13-23(2,3)14-24(4,5)20(19)8-7-18-11-17(26)12-22(27)28-18/h6-10,17-18,26H,11-14H2,1-5H3/b8-7+/t17-,18-/m1/s1

InChIKey

VDSBXXDKCUBMQC-HNGSOEQISA-N

Compound name

(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-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]+	387.23298	197.1
[M+Na]+	409.21492	209.5
[M+NH4]+	404.25952	206.3
[M+K]+	425.18886	198.1
[M-H]-	385.21842	202.3
[M+Na-2H]-	407.20037	203.9
[M]+	386.22515	200.7
[M]-	386.22625	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.23298

197.1

[M+Na]+

409.21492

209.5

[M+NH4]+

404.25952

206.3

[M+K]+

425.18886

198.1

[M-H]-

385.21842

202.3

[M+Na-2H]-

407.20037

203.9

[M]+

386.22515

200.7

[M]-

386.22625

200.7

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

Dalvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe