PubChemLite - 6-methoxy-2-octaprenylquinol (C47H72O3)

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

InChI

InChI=1S/C47H72O3/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/h18,20,22,24,26,28,30,32,34-35,48-49H,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

CZFRMASEEPTBAQ-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]benzene-1,4-diol

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]+	685.55544	254.2
[M+Na]+	707.53738	265.3
[M-H]-	683.54088	249.8
[M+NH4]+	702.58198	263.3
[M+K]+	723.51132	268.8
[M+H-H2O]+	667.54542	256.5
[M+HCOO]-	729.54636	250.1
[M+CH3COO]-	743.56201	281.7
[M+Na-2H]-	705.52283	242.4
[M]+	684.54761	251.9
[M]-	684.54871	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.55544

254.2

[M+Na]+

707.53738

265.3

[M-H]-

683.54088

249.8

[M+NH4]+

702.58198

263.3

[M+K]+

723.51132

268.8

[M+H-H2O]+

667.54542

256.5

[M+HCOO]-

729.54636

250.1

[M+CH3COO]-

743.56201

281.7

[M+Na-2H]-

705.52283

242.4

[M]+

684.54761

251.9

[M]-

684.54871

251.9

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

6-methoxy-2-octaprenylquinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe