Menatetrenone (C31H40O2)

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)/CCC=C(C)C

InChI

InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+

InChIKey

DKHGMERMDICWDU-GHDNBGIDSA-N

Compound name

2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]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]+	445.31011	215.5
[M+Na]+	467.29205	218.2
[M-H]-	443.29555	217.6
[M+NH4]+	462.33665	226.0
[M+K]+	483.26599	210.3
[M+H-H2O]+	427.30009	207.6
[M+HCOO]-	489.30103	228.5
[M+CH3COO]-	503.31668	239.6
[M+Na-2H]-	465.27750	207.0
[M]+	444.30228	217.8
[M]-	444.30338	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.31011

215.5

[M+Na]+

467.29205

218.2

[M-H]-

443.29555

217.6

[M+NH4]+

462.33665

226.0

[M+K]+

483.26599

210.3

[M+H-H2O]+

427.30009

207.6

[M+HCOO]-

489.30103

228.5

[M+CH3COO]-

503.31668

239.6

[M+Na-2H]-

465.27750

207.0

[M]+

444.30228

217.8

[M]-

444.30338

217.8

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

Menatetrenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe