PubChemLite - 6'-carboxy simvastatin (C25H36O7)

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

InChI

InChI=1S/C25H36O7/c1-5-25(3,4)24(30)32-20-11-16(23(28)29)10-15-7-6-14(2)19(22(15)20)9-8-18-12-17(26)13-21(27)31-18/h6-7,10,14,16-20,22,26H,5,8-9,11-13H2,1-4H3,(H,28,29)/t14-,16-,17+,18+,19-,20-,22-/m0/s1

InChIKey

XKRMLBJLSDIWTC-AEEZTXMNSA-N

Compound name

(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic 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]+	449.25338	206.7
[M+Na]+	471.23532	208.1
[M-H]-	447.23882	210.2
[M+NH4]+	466.27992	213.8
[M+K]+	487.20926	206.9
[M+H-H2O]+	431.24336	199.5
[M+HCOO]-	493.24430	212.5
[M+CH3COO]-	507.25995	232.6
[M+Na-2H]-	469.22077	202.4
[M]+	448.24555	205.6
[M]-	448.24665	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.25338

206.7

[M+Na]+

471.23532

208.1

[M-H]-

447.23882

210.2

[M+NH4]+

466.27992

213.8

[M+K]+

487.20926

206.9

[M+H-H2O]+

431.24336

199.5

[M+HCOO]-

493.24430

212.5

[M+CH3COO]-

507.25995

232.6

[M+Na-2H]-

469.22077

202.4

[M]+

448.24555

205.6

[M]-

448.24665

205.6

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

6'-carboxy simvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe