PubChemLite - 3'-hydroxysimvastatin (C25H38O6)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C(=O)O[C@H]1CC(=CC2=CC([C@@H]([C@@H](C12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O)C

InChI

InChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h9,11,15,17-21,23,26-27H,6-8,10,12-13H2,1-5H3/t15-,17-,18-,19+,20?,21+,23?/m1/s1

InChIKey

ZHTMJJNBYMYMRV-ISLPFMLNSA-N

Compound name

[(1S,7R,8S)-6-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-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]+	435.27413	206.8
[M+Na]+	457.25607	209.4
[M-H]-	433.25957	210.6
[M+NH4]+	452.30067	215.1
[M+K]+	473.23001	207.3
[M+H-H2O]+	417.26411	199.7
[M+HCOO]-	479.26505	213.2
[M+CH3COO]-	493.28070	231.3
[M+Na-2H]-	455.24152	202.5
[M]+	434.26630	205.9
[M]-	434.26740	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.27413

206.8

[M+Na]+

457.25607

209.4

[M-H]-

433.25957

210.6

[M+NH4]+

452.30067

215.1

[M+K]+

473.23001

207.3

[M+H-H2O]+

417.26411

199.7

[M+HCOO]-

479.26505

213.2

[M+CH3COO]-

493.28070

231.3

[M+Na-2H]-

455.24152

202.5

[M]+

434.26630

205.9

[M]-

434.26740

205.9

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

3'-hydroxysimvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe