PubChemLite - Potamogetonyde (C22H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H30O4/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/h9,12-14,19-20H,1,4-8,10-11,15H2,2-3H3/t19-,20-,21+,22-/m1/s1

InChIKey

OPDQOKREXYCJHD-YUMYIRISSA-N

Compound name

[(1R,4aR,5R,8aR)-4a-formyl-5-[2-(furan-3-yl)ethyl]-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]+	359.22170	187.2
[M+Na]+	381.20364	191.8
[M-H]-	357.20714	193.8
[M+NH4]+	376.24824	205.1
[M+K]+	397.17758	188.8
[M+H-H2O]+	341.21168	180.9
[M+HCOO]-	403.21262	201.5
[M+CH3COO]-	417.22827	214.1
[M+Na-2H]-	379.18909	186.8
[M]+	358.21387	186.8
[M]-	358.21497	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

187.2

[M+Na]+

381.20364

191.8

[M-H]-

357.20714

193.8

[M+NH4]+

376.24824

205.1

[M+K]+

397.17758

188.8

[M+H-H2O]+

341.21168

180.9

[M+HCOO]-

403.21262

201.5

[M+CH3COO]-

417.22827

214.1

[M+Na-2H]-

379.18909

186.8

[M]+

358.21387

186.8

[M]-

358.21497

186.8

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

Potamogetonyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe