PubChemLite - 6-methoxy-2-octaprenyl-1,4-benzoquinone (C47H70O3)

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

InChI

InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+

InChIKey

AFTBILPWMUSGIN-MYCGWMCTSA-N

Compound name

2-methoxy-6-[(2E,6E,10E,14E,18E,22E,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]+	683.53978	257.5
[M+Na]+	705.52172	271.5
[M-H]-	681.52522	255.3
[M+NH4]+	700.56632	271.8
[M+K]+	721.49566	274.4
[M+H-H2O]+	665.52976	262.1
[M+HCOO]-	727.53070	258.3
[M+CH3COO]-	741.54635	285.2
[M+Na-2H]-	703.50717	247.7
[M]+	682.53195	257.5
[M]-	682.53305	257.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.53978

257.5

[M+Na]+

705.52172

271.5

[M-H]-

681.52522

255.3

[M+NH4]+

700.56632

271.8

[M+K]+

721.49566

274.4

[M+H-H2O]+

665.52976

262.1

[M+HCOO]-

727.53070

258.3

[M+CH3COO]-

741.54635

285.2

[M+Na-2H]-

703.50717

247.7

[M]+

682.53195

257.5

[M]-

682.53305

257.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe