PubChemLite - Simvastatin acid (C25H40O6)

Structural Information

Molecular Formula

SMILES

CCC(C)(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/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

InChIKey

XWLXKKNPFMNSFA-HGQWONQESA-N

Compound name

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-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]+	437.28978	207.4
[M+Na]+	459.27172	207.7
[M-H]-	435.27522	205.5
[M+NH4]+	454.31632	215.9
[M+K]+	475.24566	205.5
[M+H-H2O]+	419.27976	201.5
[M+HCOO]-	481.28070	213.3
[M+CH3COO]-	495.29635	229.9
[M+Na-2H]-	457.25717	200.8
[M]+	436.28195	207.9
[M]-	436.28305	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.28978

207.4

[M+Na]+

459.27172

207.7

[M-H]-

435.27522

205.5

[M+NH4]+

454.31632

215.9

[M+K]+

475.24566

205.5

[M+H-H2O]+

419.27976

201.5

[M+HCOO]-

481.28070

213.3

[M+CH3COO]-

495.29635

229.9

[M+Na-2H]-

457.25717

200.8

[M]+

436.28195

207.9

[M]-

436.28305

207.9

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

Simvastatin acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe