CID 14759579

2-methyl-6-geranylgeranyl-1,4-benzoquinol

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+

InChIKey

DOWCCBNJUZOLRJ-MLAGYPMBSA-N

Compound name

2-methyl-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol

Related CIDs

2D Structure

2
Annotation Hits: 1
References: 18
Patents: 396.30283 Da
Monoisotopic Mass: 9.1
XlogP (predicted)

Profile

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]+	397.31011	206.0
[M+Na]+	419.29205	208.1
[M-H]-	395.29555	205.0
[M+NH4]+	414.33665	216.4
[M+K]+	435.26599	201.0
[M+H-H2O]+	379.30009	199.1
[M+HCOO]-	441.30103	218.8
[M+CH3COO]-	455.31668	225.2
[M+Na-2H]-	417.27750	196.9
[M]+	396.30228	207.1
[M]-	396.30338	207.1

Literature stripe

Patent stripe