PubChemLite - Simvastatin (C25H38O5)

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

InChI

InChI=1S/C25H38O5/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/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

InChIKey

RYMZZMVNJRMUDD-HGQWONQESA-N

Compound name

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-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]+	419.27918	204.1
[M+Na]+	441.26112	206.4
[M-H]-	417.26462	209.0
[M+NH4]+	436.30572	213.6
[M+K]+	457.23506	204.2
[M+H-H2O]+	401.26916	196.5
[M+HCOO]-	463.27010	211.9
[M+CH3COO]-	477.28575	229.7
[M+Na-2H]-	439.24657	200.4
[M]+	418.27135	203.0
[M]-	418.27245	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.27918

204.1

[M+Na]+

441.26112

206.4

[M-H]-

417.26462

209.0

[M+NH4]+

436.30572

213.6

[M+K]+

457.23506

204.2

[M+H-H2O]+

401.26916

196.5

[M+HCOO]-

463.27010

211.9

[M+CH3COO]-

477.28575

229.7

[M+Na-2H]-

439.24657

200.4

[M]+

418.27135

203.0

[M]-

418.27245

203.0

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

Simvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe