PubChemLite - 2-methoxy-6-(all-trans-nonaprenyl)phenol (C52H80O2)

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

InChI

InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+

InChIKey

XRYXRAOXVPWHHK-SSRAZKMSSA-N

Compound name

2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]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]+	737.62312	264.4
[M+Na]+	759.60506	277.6
[M-H]-	735.60856	259.9
[M+NH4]+	754.64966	276.8
[M+K]+	775.57900	282.7
[M+H-H2O]+	719.61310	268.2
[M+HCOO]-	781.61404	258.6
[M+CH3COO]-	795.62969	293.5
[M+Na-2H]-	757.59051	253.3
[M]+	736.61529	263.5
[M]-	736.61639	263.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.62312

264.4

[M+Na]+

759.60506

277.6

[M-H]-

735.60856

259.9

[M+NH4]+

754.64966

276.8

[M+K]+

775.57900

282.7

[M+H-H2O]+

719.61310

268.2

[M+HCOO]-

781.61404

258.6

[M+CH3COO]-

795.62969

293.5

[M+Na-2H]-

757.59051

253.3

[M]+

736.61529

263.5

[M]-

736.61639

263.5

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

2-methoxy-6-(all-trans-nonaprenyl)phenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe