Plastoquinone 8 (C48H72O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CCC=C(C)C)C

InChI

InChI=1S/C48H72O2/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-46-35-47(49)44(10)45(11)48(46)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23-,39-25+,40-27+,41-29+,42-31+,43-33+

InChIKey

XNCZYLCBNZVJPV-HADDTEFYSA-N

Compound name

2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]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]+	681.560476	259.2
[M+Na]+	703.542418	273.4
[M-H]-	679.545924	256.6
[M+NH4]+	698.587023	273.0
[M+K]+	719.516358	277.3
[M+H-H2O]+	663.550460	263.4
[M+HCOO]-	725.551401	259.8
[M+CH3COO]-	739.567051	287.4
[M+Na-2H]-	701.527866	249.4
[M]+	680.55265142	259.0
[M]-	680.55374858	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.560476

259.2

[M+Na]+

703.542418

273.4

[M-H]-

679.545924

256.6

[M+NH4]+

698.587023

273.0

[M+K]+

719.516358

277.3

[M+H-H2O]+

663.550460

263.4

[M+HCOO]-

725.551401

259.8

[M+CH3COO]-

739.567051

287.4

[M+Na-2H]-

701.527866

249.4

[M]+

680.55265142

259.0

[M]-

680.55374858

259.0

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

Plastoquinone 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe