PubChemLite - Dihydromevinolin (C24H38O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=O)O[C@H]1C[C@H](C[C@H]2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C

InChI

InChI=1S/C24H38O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,14-21,23,25H,5,8-13H2,1-4H3/t14-,15-,16-,17-,18+,19+,20-,21-,23-/m0/s1

InChIKey

IFIFFBWHLKGTMO-SJIDJMGWSA-N

Compound name

[(1S,3S,4aR,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

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]+	407.27918	201.7
[M+Na]+	429.26112	202.9
[M-H]-	405.26462	206.1
[M+NH4]+	424.30572	211.4
[M+K]+	445.23506	200.8
[M+H-H2O]+	389.26916	193.9
[M+HCOO]-	451.27010	208.9
[M+CH3COO]-	465.28575	227.6
[M+Na-2H]-	427.24657	195.1
[M]+	406.27135	198.6
[M]-	406.27245	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.27918

201.7

[M+Na]+

429.26112

202.9

[M-H]-

405.26462

206.1

[M+NH4]+

424.30572

211.4

[M+K]+

445.23506

200.8

[M+H-H2O]+

389.26916

193.9

[M+HCOO]-

451.27010

208.9

[M+CH3COO]-

465.28575

227.6

[M+Na-2H]-

427.24657

195.1

[M]+

406.27135

198.6

[M]-

406.27245

198.6

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

Dihydromevinolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe