Omega-hydroxymenaquinone-4 (C31H40O3)

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)/CO

InChI

InChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+

InChIKey

RPXZMNAKSDAWRS-PUTDXGHDSA-N

Compound name

2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-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]+	461.305036	219.4
[M+Na]+	483.286978	221.5
[M-H]-	459.290484	220.1
[M+NH4]+	478.331583	228.5
[M+K]+	499.260918	213.6
[M+H-H2O]+	443.295020	211.6
[M+HCOO]-	505.295961	231.0
[M+CH3COO]-	519.311611	239.3
[M+Na-2H]-	481.272426	210.5
[M]+	460.29721142	221.3
[M]-	460.29830858	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.305036

219.4

[M+Na]+

483.286978

221.5

[M-H]-

459.290484

220.1

[M+NH4]+

478.331583

228.5

[M+K]+

499.260918

213.6

[M+H-H2O]+

443.295020

211.6

[M+HCOO]-

505.295961

231.0

[M+CH3COO]-

519.311611

239.3

[M+Na-2H]-

481.272426

210.5

[M]+

460.29721142

221.3

[M]-

460.29830858

221.3

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

Omega-hydroxymenaquinone-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe