CID 5318483

Irisquinone

Structural Information

Molecular Formula

C₂₄H₃₈O₃

SMILES

CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC

InChI

InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-

InChIKey

YYCCUFKHCNSRIA-HJWRWDBZSA-N

Compound name

2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 75
Patents: 374.2821 Da
Monoisotopic Mass: 8.2
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]+	375.28938	197.3
[M+Na]+	397.27132	200.8
[M-H]-	373.27482	198.7
[M+NH4]+	392.31592	209.9
[M+K]+	413.24526	195.3
[M+H-H2O]+	357.27936	189.2
[M+HCOO]-	419.28030	216.6
[M+CH3COO]-	433.29595	223.1
[M+Na-2H]-	395.25677	194.6
[M]+	374.28155	204.6
[M]-	374.28265	204.6

Literature stripe

literature stripe

Patent stripe

patents stripe