CID 9295

Ganglefene

Structural Information

Molecular Formula
C20H33NO3
SMILES
CCN(CC)CC(C)C(C)OC(=O)C1=CC=C(C=C1)OCC(C)C
InChI
InChI=1S/C20H33NO3/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4/h9-12,15-17H,7-8,13-14H2,1-6H3
InChIKey
GRALFSQRIBJAHX-UHFFFAOYSA-N
Compound name
[4-(diethylamino)-3-methylbutan-2-yl] 4-(2-methylpropoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

1034
Patents

335.24603 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.253306 187.6
[M+Na]+ 358.235248 189.7
[M-H]- 334.238754 191.1
[M+NH4]+ 353.279853 201.4
[M+K]+ 374.209188 189.6
[M+H-H2O]+ 318.243290 179.5
[M+HCOO]- 380.244231 206.8
[M+CH3COO]- 394.259881 221.7
[M+Na-2H]- 356.220696 183.8
[M]+ 335.24548142 193.4
[M]- 335.24657858 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe