PubChemLite - Lovastatin acid (C24H38O6)

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](C[C@H](CC(=O)O)O)O)C

InChI

InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

InChIKey

QLJODMDSTUBWDW-BXMDZJJMSA-N

Compound name

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic 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]+	423.27413	204.2
[M+Na]+	445.25607	204.4
[M-H]-	421.25957	202.3
[M+NH4]+	440.30067	213.0
[M+K]+	461.23001	202.2
[M+H-H2O]+	405.26411	197.8
[M+HCOO]-	467.26505	211.0
[M+CH3COO]-	481.28070	227.4
[M+Na-2H]-	443.24152	195.5
[M]+	422.26630	204.1
[M]-	422.26740	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.27413

204.2

[M+Na]+

445.25607

204.4

[M-H]-

421.25957

202.3

[M+NH4]+

440.30067

213.0

[M+K]+

461.23001

202.2

[M+H-H2O]+

405.26411

197.8

[M+HCOO]-

467.26505

211.0

[M+CH3COO]-

481.28070

227.4

[M+Na-2H]-

443.24152

195.5

[M]+

422.26630

204.1

[M]-

422.26740

204.1

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

Lovastatin acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe