PubChemLite - Lovastatin (C24H36O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C

InChI

InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

InChIKey

PCZOHLXUXFIOCF-BXMDZJJMSA-N

Compound name

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

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]+	405.26358	200.6
[M+Na]+	427.24552	202.7
[M-H]-	403.24902	205.4
[M+NH4]+	422.29012	210.4
[M+K]+	443.21946	200.6
[M+H-H2O]+	387.25356	192.6
[M+HCOO]-	449.25450	209.3
[M+CH3COO]-	463.27015	227.2
[M+Na-2H]-	425.23097	194.9
[M]+	404.25575	198.9
[M]-	404.25685	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.26358

200.6

[M+Na]+

427.24552

202.7

[M-H]-

403.24902

205.4

[M+NH4]+

422.29012

210.4

[M+K]+

443.21946

200.6

[M+H-H2O]+

387.25356

192.6

[M+HCOO]-

449.25450

209.3

[M+CH3COO]-

463.27015

227.2

[M+Na-2H]-

425.23097

194.9

[M]+

404.25575

198.9

[M]-

404.25685

198.9

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

Lovastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe