PubChemLite - Menaquinone 5 (C36H48O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C36H48O2/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-13-21-30(6)24-25-32-31(7)35(37)33-22-8-9-23-34(33)36(32)38/h8-9,14,16,18,20,22-24H,10-13,15,17,19,21,25H2,1-7H3/b27-16+,28-18+,29-20+,30-24+

InChIKey

HYPYXGZDOYTYDR-HAJWAVTHSA-N

Compound name

2-methyl-3-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]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]+	513.37268	235.3
[M+Na]+	535.35462	235.9
[M-H]-	511.35812	236.4
[M+NH4]+	530.39922	242.8
[M+K]+	551.32856	226.9
[M+H-H2O]+	495.36266	226.9
[M+HCOO]-	557.36360	245.7
[M+CH3COO]-	571.37925	253.5
[M+Na-2H]-	533.34007	223.2
[M]+	512.36485	237.9
[M]-	512.36595	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.37268

235.3

[M+Na]+

535.35462

235.9

[M-H]-

511.35812

236.4

[M+NH4]+

530.39922

242.8

[M+K]+

551.32856

226.9

[M+H-H2O]+

495.36266

226.9

[M+HCOO]-

557.36360

245.7

[M+CH3COO]-

571.37925

253.5

[M+Na-2H]-

533.34007

223.2

[M]+

512.36485

237.9

[M]-

512.36595

237.9

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

Menaquinone 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe