PubChemLite - 2-demethylmenaquinol-8 (C50H72O2)

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(C2=CC=CC=C2C(=C1)O)O)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+

InChIKey

FGYPGICSXJEKCG-AENDIINCSA-N

Compound name

2-[(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]naphthalene-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]+	705.56048	291.8
[M+Na]+	727.54242	264.1
[M-H]-	703.54592	245.9
[M+NH4]+	722.58702	259.5
[M+K]+	743.51636	273.1
[M+H-H2O]+	687.55046	282.4
[M+HCOO]-	749.55140	251.0
[M+CH3COO]-	763.56705	286.1
[M+Na-2H]-	725.52787	270.3
[M]+	704.55265	248.7
[M]-	704.55375	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.56048

291.8

[M+Na]+

727.54242

264.1

[M-H]-

703.54592

245.9

[M+NH4]+

722.58702

259.5

[M+K]+

743.51636

273.1

[M+H-H2O]+

687.55046

282.4

[M+HCOO]-

749.55140

251.0

[M+CH3COO]-

763.56705

286.1

[M+Na-2H]-

725.52787

270.3

[M]+

704.55265

248.7

[M]-

704.55375

248.7

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

2-demethylmenaquinol-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe