PubChemLite - 3''-hydroxylovastatin (C24H36O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)OC(=O)[C@@H](C)C(C)O

InChI

InChI=1S/C24H36O6/c1-13-9-17-6-5-14(2)20(8-7-19-11-18(26)12-22(27)29-19)23(17)21(10-13)30-24(28)15(3)16(4)25/h5-6,9,13-16,18-21,23,25-26H,7-8,10-12H2,1-4H3/t13-,14-,15-,16?,18+,19+,20-,21-,23-/m0/s1

InChIKey

PEIPDDGCLUETGA-FNXUIADHSA-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)-3-hydroxy-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]+	421.25848	201.7
[M+Na]+	443.24042	209.4
[M+NH4]+	438.28502	206.3
[M+K]+	459.21436	205.9
[M-H]-	419.24392	203.9
[M+Na-2H]-	441.22587	200.1
[M]+	420.25065	202.9
[M]-	420.25175	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.25848

201.7

[M+Na]+

443.24042

209.4

[M+NH4]+

438.28502

206.3

[M+K]+

459.21436

205.9

[M-H]-

419.24392

203.9

[M+Na-2H]-

441.22587

200.1

[M]+

420.25065

202.9

[M]-

420.25175

202.9

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

3''-hydroxylovastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe