PubChemLite - 2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone (C58H88O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=C(C1=O)O)OC)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)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+

InChIKey

ONGWDJKIJUAIOD-AVRCVIBKSA-N

Compound name

2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-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]+	849.67558	287.2
[M+Na]+	871.65752	299.7
[M-H]-	847.66102	286.8
[M+NH4]+	866.70212	304.1
[M+K]+	887.63146	308.1
[M+H-H2O]+	831.66556	290.8
[M+HCOO]-	893.66650	279.5
[M+CH3COO]-	907.68215	314.9
[M+Na-2H]-	869.64297	274.7
[M]+	848.66775	287.0
[M]-	848.66885	287.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.67558

287.2

[M+Na]+

871.65752

299.7

[M-H]-

847.66102

286.8

[M+NH4]+

866.70212

304.1

[M+K]+

887.63146

308.1

[M+H-H2O]+

831.66556

290.8

[M+HCOO]-

893.66650

279.5

[M+CH3COO]-

907.68215

314.9

[M+Na-2H]-

869.64297

274.7

[M]+

848.66775

287.0

[M]-

848.66885

287.0

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

2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe