PubChemLite - Demethylmenaquinone (C50H70O2)

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)C2=CC=CC=C2C1=O)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C50H70O2/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/h10-11,19,21,23,25,27,29,31,33-35,37H,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

GDUBPWSFXUAETN-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-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]+	703.54488	277.5
[M+Na]+	725.52682	280.2
[M+NH4]+	720.57142	277.9
[M+K]+	741.50076	279.3
[M-H]-	701.53032	269.7
[M+Na-2H]-	723.51227	277.0
[M]+	702.53705	276.0
[M]-	702.53815	276.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.54488

277.5

[M+Na]+

725.52682

280.2

[M+NH4]+

720.57142

277.9

[M+K]+

741.50076

279.3

[M-H]-

701.53032

269.7

[M+Na-2H]-

723.51227

277.0

[M]+

702.53705

276.0

[M]-

702.53815

276.0

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

Demethylmenaquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe