PubChemLite - Dihydromonacolin l carboxylate (C19H32O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)O)O)O)C

InChI

InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/t12-,13+,14+,15-,16-,17+,18+/m1/s1

InChIKey

NYKUCCPVLWRDEZ-VCWNUMGPSA-N

Compound name

(3R,5R)-7-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic 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]+	325.23735	181.1
[M+Na]+	347.21929	182.1
[M-H]-	323.22279	179.4
[M+NH4]+	342.26389	194.0
[M+K]+	363.19323	178.7
[M+H-H2O]+	307.22733	175.2
[M+HCOO]-	369.22827	189.6
[M+CH3COO]-	383.24392	206.7
[M+Na-2H]-	345.20474	176.4
[M]+	324.22952	176.4
[M]-	324.23062	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.23735

181.1

[M+Na]+

347.21929

182.1

[M-H]-

323.22279

179.4

[M+NH4]+

342.26389

194.0

[M+K]+

363.19323

178.7

[M+H-H2O]+

307.22733

175.2

[M+HCOO]-

369.22827

189.6

[M+CH3COO]-

383.24392

206.7

[M+Na-2H]-

345.20474

176.4

[M]+

324.22952

176.4

[M]-

324.23062

176.4

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

Dihydromonacolin l carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe