PubChemLite - Monacolin j (C19H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O

InChI

InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1

InChIKey

ZDFOBOYQVYMVCW-IRUSZSJRSA-N

Compound name

(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one

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]+	321.20604	177.2
[M+Na]+	343.18798	188.1
[M+NH4]+	338.23258	184.6
[M+K]+	359.16192	182.1
[M-H]-	319.19148	181.6
[M+Na-2H]-	341.17343	178.8
[M]+	320.19821	179.8
[M]-	320.19931	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.20604

177.2

[M+Na]+

343.18798

188.1

[M+NH4]+

338.23258

184.6

[M+K]+

359.16192

182.1

[M-H]-

319.19148

181.6

[M+Na-2H]-

341.17343

178.8

[M]+

320.19821

179.8

[M]-

320.19931

179.8

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

Monacolin j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe