PubChemLite - 4'(etnh)avarone (C23H33NO2)

Structural Information

Molecular Formula

SMILES

CCNC1=CC(=O)C(=CC1=O)C[C@@]2(C(CCC3(C2CCC=C3C)C)C)C

InChI

InChI=1S/C23H33NO2/c1-6-24-18-13-19(25)17(12-20(18)26)14-23(5)16(3)10-11-22(4)15(2)8-7-9-21(22)23/h8,12-13,16,21,24H,6-7,9-11,14H2,1-5H3/t16?,21?,22?,23-/m1/s1

InChIKey

QJHJRWBTIGJOAV-QMOOBNMSSA-N

Compound name

2-[[(1R)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione

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]+	356.25841	185.9
[M+Na]+	378.24035	192.1
[M-H]-	354.24385	192.6
[M+NH4]+	373.28495	204.1
[M+K]+	394.21429	187.2
[M+H-H2O]+	338.24839	178.5
[M+HCOO]-	400.24933	201.3
[M+CH3COO]-	414.26498	222.2
[M+Na-2H]-	376.22580	186.2
[M]+	355.25058	183.5
[M]-	355.25168	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.25841

185.9

[M+Na]+

378.24035

192.1

[M-H]-

354.24385

192.6

[M+NH4]+

373.28495

204.1

[M+K]+

394.21429

187.2

[M+H-H2O]+

338.24839

178.5

[M+HCOO]-

400.24933

201.3

[M+CH3COO]-

414.26498

222.2

[M+Na-2H]-

376.22580

186.2

[M]+

355.25058

183.5

[M]-

355.25168

183.5

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

4'(etnh)avarone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe