CID 5280839

Menaquinol

Structural Information

Molecular Formula

C₂₁H₂₆O₂

SMILES

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

InChI

InChI=1S/C21H26O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12,22-23H,7,9,13H2,1-4H3/b15-12+

InChIKey

CZHYZLLLSCZMRL-NTCAYCPXSA-N

Compound name

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 172
Patents: 310.19327 Da
Monoisotopic Mass: 6.6
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]+	311.20055	177.4
[M+Na]+	333.18249	183.9
[M-H]-	309.18599	178.9
[M+NH4]+	328.22709	192.6
[M+K]+	349.15643	177.7
[M+H-H2O]+	293.19053	171.1
[M+HCOO]-	355.19147	193.5
[M+CH3COO]-	369.20712	207.4
[M+Na-2H]-	331.16794	176.2
[M]+	310.19272	178.2
[M]-	310.19382	178.2

Literature stripe

literature stripe

Patent stripe

patents stripe