PubChemLite - Potamogetonol (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=COC=C3)CO)C

InChI

InChI=1S/C22H32O4/c1-16-5-8-20-21(3,15-26-17(2)24)10-4-11-22(20,14-23)19(16)7-6-18-9-12-25-13-18/h9,12-13,19-20,23H,1,4-8,10-11,14-15H2,2-3H3/t19-,20-,21+,22-/m1/s1

InChIKey

IVFPNVDGWGXPMZ-YUMYIRISSA-N

Compound name

[(1R,4aR,5R,8aR)-5-[2-(furan-3-yl)ethyl]-4a-(hydroxymethyl)-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

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]+	361.23735	189.2
[M+Na]+	383.21929	193.1
[M-H]-	359.22279	194.4
[M+NH4]+	378.26389	206.4
[M+K]+	399.19323	189.8
[M+H-H2O]+	343.22733	183.2
[M+HCOO]-	405.22827	201.7
[M+CH3COO]-	419.24392	212.4
[M+Na-2H]-	381.20474	188.4
[M]+	360.22952	187.7
[M]-	360.23062	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

189.2

[M+Na]+

383.21929

193.1

[M-H]-

359.22279

194.4

[M+NH4]+

378.26389

206.4

[M+K]+

399.19323

189.8

[M+H-H2O]+

343.22733

183.2

[M+HCOO]-

405.22827

201.7

[M+CH3COO]-

419.24392

212.4

[M+Na-2H]-

381.20474

188.4

[M]+

360.22952

187.7

[M]-

360.23062

187.7

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

Potamogetonol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe