CID 137177207

Myrsinone

Structural Information

Molecular Formula

C₁₇H₂₆O₄

SMILES

CCCCCCCCCCCC1=CC(=O)C(=C(C1=O)O)O

InChI

InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(18)16(20)17(21)15(13)19/h12,20-21H,2-11H2,1H3

InChIKey

JPFXYNDBKFIYLX-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 294.1831 Da
Monoisotopic Mass: 5.4
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]+	295.19038	170.5
[M+Na]+	317.17232	176.6
[M-H]-	293.17582	170.9
[M+NH4]+	312.21692	185.3
[M+K]+	333.14626	172.3
[M+H-H2O]+	277.18036	164.3
[M+HCOO]-	339.18130	189.1
[M+CH3COO]-	353.19695	202.0
[M+Na-2H]-	315.15777	169.9
[M]+	294.18255	174.1
[M]-	294.18365	174.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.