CID 5280374

Menaquinone-2

Structural Information

Molecular Formula

C₂₁H₂₄O₂

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C21H24O2/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/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+

InChIKey

PTWSIIUEOFZCHW-NTCAYCPXSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 72
Patents: 308.17764 Da
Monoisotopic Mass: 5.2
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]+	309.18492	173.9
[M+Na]+	331.16686	180.9
[M-H]-	307.17036	177.9
[M+NH4]+	326.21146	190.4
[M+K]+	347.14080	175.4
[M+H-H2O]+	291.17490	167.3
[M+HCOO]-	353.17584	192.0
[M+CH3COO]-	367.19149	211.1
[M+Na-2H]-	329.15231	172.9
[M]+	308.17709	175.6
[M]-	308.17819	175.6

Literature stripe

literature stripe

Patent stripe

patents stripe