PubChemLite - 2-decaprenyl-6-methoxy-1,4-benzoquinone (C57H86O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+

InChIKey

POYJNCVGTDCCPK-RDSVHMIISA-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]-6-methoxycyclohexa-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]+	819.66498	281.8
[M+Na]+	841.64692	296.4
[M-H]-	817.65042	280.7
[M+NH4]+	836.69152	299.8
[M+K]+	857.62086	303.5
[M+H-H2O]+	801.65496	286.9
[M+HCOO]-	863.65590	276.0
[M+CH3COO]-	877.67155	310.1
[M+Na-2H]-	839.63237	270.8
[M]+	818.65715	282.4
[M]-	818.65825	282.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.66498

281.8

[M+Na]+

841.64692

296.4

[M-H]-

817.65042

280.7

[M+NH4]+

836.69152

299.8

[M+K]+

857.62086

303.5

[M+H-H2O]+

801.65496

286.9

[M+HCOO]-

863.65590

276.0

[M+CH3COO]-

877.67155

310.1

[M+Na-2H]-

839.63237

270.8

[M]+

818.65715

282.4

[M]-

818.65825

282.4

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

2-decaprenyl-6-methoxy-1,4-benzoquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe