CID 485585

Potamogetonol

Structural Information

Molecular Formula
C22H32O4
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

compound 2d structure
1
Annotation Hits

2
References

8
Patents

360.23007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.