PubChemLite - Methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate (C31H42O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)OC)/C)/C)/C)C

InChI

InChI=1S/C31H42O2/c1-25(2)15-11-18-28(5)20-13-22-29(6)21-12-19-26(3)16-9-10-17-27(4)23-14-24-30(7)31(32)33-8/h9-10,12-17,19-24H,11,18H2,1-8H3/b10-9+,19-12+,22-13+,23-14+,26-16+,27-17+,28-20+,29-21+,30-24+

InChIKey

JJVFBFRZNDECHL-ZRSCZNPVSA-N

Compound name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

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]+	447.32576	213.0
[M+Na]+	469.30770	228.5
[M-H]-	445.31120	212.8
[M+NH4]+	464.35230	224.9
[M+K]+	485.28164	226.3
[M+H-H2O]+	429.31574	211.7
[M+HCOO]-	491.31668	216.9
[M+CH3COO]-	505.33233	234.7
[M+Na-2H]-	467.29315	208.2
[M]+	446.31793	212.9
[M]-	446.31903	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.32576

213.0

[M+Na]+

469.30770

228.5

[M-H]-

445.31120

212.8

[M+NH4]+

464.35230

224.9

[M+K]+

485.28164

226.3

[M+H-H2O]+

429.31574

211.7

[M+HCOO]-

491.31668

216.9

[M+CH3COO]-

505.33233

234.7

[M+Na-2H]-

467.29315

208.2

[M]+

446.31793

212.9

[M]-

446.31903

212.9

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

Methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe