PubChemLite - 6-exomethylenesimvastatin (C25H36O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H36O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,16,18-21,23,26H,2,6,9-10,12-14H2,1,3-5H3/t16-,18+,19+,20-,21-,23-/m0/s1

InChIKey

WDTQWJUBUXHODX-BGYTUHEHSA-N

Compound name

[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

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]+	417.26358	202.5
[M+Na]+	439.24552	205.1
[M-H]-	415.24902	207.4
[M+NH4]+	434.29012	211.9
[M+K]+	455.21946	202.3
[M+H-H2O]+	399.25356	195.0
[M+HCOO]-	461.25450	210.5
[M+CH3COO]-	475.27015	229.1
[M+Na-2H]-	437.23097	198.9
[M]+	416.25575	200.7
[M]-	416.25685	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.26358

202.5

[M+Na]+

439.24552

205.1

[M-H]-

415.24902

207.4

[M+NH4]+

434.29012

211.9

[M+K]+

455.21946

202.3

[M+H-H2O]+

399.25356

195.0

[M+HCOO]-

461.25450

210.5

[M+CH3COO]-

475.27015

229.1

[M+Na-2H]-

437.23097

198.9

[M]+

416.25575

200.7

[M]-

416.25685

200.7

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

6-exomethylenesimvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe