PubChemLite - Menahydroquinone-4 (C31H42O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H42O2/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/h7-8,12,14,16,18-20,32-33H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+

InChIKey

NIOZAZRLJCBEGX-GHDNBGIDSA-N

Compound name

2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-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]+	447.32576	219.3
[M+Na]+	469.30770	221.5
[M-H]-	445.31120	219.0
[M+NH4]+	464.35230	228.6
[M+K]+	485.28164	213.1
[M+H-H2O]+	429.31574	211.7
[M+HCOO]-	491.31668	230.3
[M+CH3COO]-	505.33233	235.9
[M+Na-2H]-	467.29315	210.6
[M]+	446.31793	220.7
[M]-	446.31903	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.32576

219.3

[M+Na]+

469.30770

221.5

[M-H]-

445.31120

219.0

[M+NH4]+

464.35230

228.6

[M+K]+

485.28164

213.1

[M+H-H2O]+

429.31574

211.7

[M+HCOO]-

491.31668

230.3

[M+CH3COO]-

505.33233

235.9

[M+Na-2H]-

467.29315

210.6

[M]+

446.31793

220.7

[M]-

446.31903

220.7

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

Menahydroquinone-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe