PubChemLite - Monacolin l carboxylate (C19H30O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O

InChI

InChI=1S/C19H30O4/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/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/t12-,13+,15-,16-,17+,18+/m1/s1

InChIKey

RPDSFBJYUHLDNI-MHMDBQTNSA-N

Compound name

(3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-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]+	323.22170	178.8
[M+Na]+	345.20364	186.4
[M+NH4]+	340.24824	184.5
[M+K]+	361.17758	182.1
[M-H]-	321.20714	178.1
[M+Na-2H]-	343.18909	178.4
[M]+	322.21387	179.2
[M]-	322.21497	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.22170

178.8

[M+Na]+

345.20364

186.4

[M+NH4]+

340.24824

184.5

[M+K]+

361.17758

182.1

[M-H]-

321.20714

178.1

[M+Na-2H]-

343.18909

178.4

[M]+

322.21387

179.2

[M]-

322.21497

179.2

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

Monacolin l carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe