CID 87070677

Schembl141074

Structural Information

Molecular Formula

C₂₂H₃₂O₄

SMILES

CCCCCCCCC(C=CC=CC=CC=CC=CC=CC(=O)O)OO

InChI

InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h6-11,13-14,16-17,19-21,25H,2-5,12,15,18H2,1H3,(H,23,24)

InChIKey

JMXGPCZYDPIMNZ-UHFFFAOYSA-N

Compound name

14-hydroperoxydocosa-2,4,6,8,10,12-hexaenoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 30
Patents: 360.23007 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]+	361.237346	194.5
[M+Na]+	383.219288	196.2
[M-H]-	359.222794	189.5
[M+NH4]+	378.263893	192.0
[M+K]+	399.193228	188.7
[M+H-H2O]+	343.227330	187.8
[M+HCOO]-	405.228271	210.5
[M+CH3COO]-	419.243921	209.8
[M+Na-2H]-	381.204736	190.0
[M]+	360.22952142	197.1
[M]-	360.23061858	197.1

Literature stripe

literature stripe

Patent stripe

patents stripe