6'-beta-hydroxysimvastatin (C25H38O6)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C(=O)O[C@H]1C[C@](C=C2C1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)(C)O

InChI

InChI=1S/C25H38O6/c1-6-24(3,4)23(28)31-20-14-25(5,29)13-16-8-7-15(2)19(22(16)20)10-9-18-11-17(26)12-21(27)30-18/h7-8,13,15,17-20,22,26,29H,6,9-12,14H2,1-5H3/t15-,17+,18+,19-,20-,22?,25+/m0/s1

InChIKey

WJKSTNFUSXHVRJ-BMAMANKTSA-N

Compound name

[(1S,3S,7S,8S)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-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]+	435.274126	205.8
[M+Na]+	457.256068	208.6
[M-H]-	433.259574	209.5
[M+NH4]+	452.300673	215.9
[M+K]+	473.230008	206.8
[M+H-H2O]+	417.264110	199.2
[M+HCOO]-	479.265051	212.2
[M+CH3COO]-	493.280701	229.4
[M+Na-2H]-	455.241516	203.6
[M]+	434.26630142	204.9
[M]-	434.26739858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.274126

205.8

[M+Na]+

457.256068

208.6

[M-H]-

433.259574

209.5

[M+NH4]+

452.300673

215.9

[M+K]+

473.230008

206.8

[M+H-H2O]+

417.264110

199.2

[M+HCOO]-

479.265051

212.2

[M+CH3COO]-

493.280701

229.4

[M+Na-2H]-

455.241516

203.6

[M]+

434.26630142

204.9

[M]-

434.26739858

204.9

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

6'-beta-hydroxysimvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe