PubChemLite - 2-octaprenyl-6-methoxyphenol (C47H72O2)

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)OC)O)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

InChIKey

MARGKPIMNMASKJ-CMAXTTDKSA-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]phenol

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]+	669.56048	252.3
[M+Na]+	691.54242	265.2
[M-H]-	667.54592	247.3
[M+NH4]+	686.58702	262.8
[M+K]+	707.51636	268.2
[M+H-H2O]+	651.55046	255.8
[M+HCOO]-	713.55140	249.8
[M+CH3COO]-	727.56705	280.8
[M+Na-2H]-	689.52787	241.8
[M]+	668.55265	251.2
[M]-	668.55375	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.56048

252.3

[M+Na]+

691.54242

265.2

[M-H]-

667.54592

247.3

[M+NH4]+

686.58702

262.8

[M+K]+

707.51636

268.2

[M+H-H2O]+

651.55046

255.8

[M+HCOO]-

713.55140

249.8

[M+CH3COO]-

727.56705

280.8

[M+Na-2H]-

689.52787

241.8

[M]+

668.55265

251.2

[M]-

668.55375

251.2

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

2-octaprenyl-6-methoxyphenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe