C20806 (C31H46O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)CO

InChI

InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+

InChIKey

RYJLHGDNDDQPAO-LYBHJNIJSA-N

Compound name

2-[(E)-16-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-3-methylnaphthalene-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]+	467.351976	224.4
[M+Na]+	489.333918	225.3
[M-H]-	465.337424	224.7
[M+NH4]+	484.378523	233.1
[M+K]+	505.307858	219.1
[M+H-H2O]+	449.341960	216.1
[M+HCOO]-	511.342901	235.2
[M+CH3COO]-	525.358551	243.3
[M+Na-2H]-	487.319366	215.2
[M]+	466.34415142	228.5
[M]-	466.34524858	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.351976

224.4

[M+Na]+

489.333918

225.3

[M-H]-

465.337424

224.7

[M+NH4]+

484.378523

233.1

[M+K]+

505.307858

219.1

[M+H-H2O]+

449.341960

216.1

[M+HCOO]-

511.342901

235.2

[M+CH3COO]-

525.358551

243.3

[M+Na-2H]-

487.319366

215.2

[M]+

466.34415142

228.5

[M]-

466.34524858

228.5

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

C20806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe