PubChemLite - Menaquinol-10 (C61H90O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O

InChI

InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+

InChIKey

WLKIROMWGYXJMA-UQUNHUMXSA-N

Compound name

2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methylnaphthalene-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]+	855.70138	277.8
[M+Na]+	877.68332	291.0
[M-H]-	853.68682	273.8
[M+NH4]+	872.72792	290.1
[M+K]+	893.65726	297.8
[M+H-H2O]+	837.69136	281.2
[M+HCOO]-	899.69230	270.9
[M+CH3COO]-	913.70795	315.0
[M+Na-2H]-	875.66877	265.5
[M]+	854.69355	276.0
[M]-	854.69465	276.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.70138

277.8

[M+Na]+

877.68332

291.0

[M-H]-

853.68682

273.8

[M+NH4]+

872.72792

290.1

[M+K]+

893.65726

297.8

[M+H-H2O]+

837.69136

281.2

[M+HCOO]-

899.69230

270.9

[M+CH3COO]-

913.70795

315.0

[M+Na-2H]-

875.66877

265.5

[M]+

854.69355

276.0

[M]-

854.69465

276.0

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

Menaquinol-10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe