CID 6441403

K1-hydroperoxide

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)/C=C/C(C)(CCCC(C)CCCC(C)CCCC(C)C)OO

InChI

InChI=1S/C31H46O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-31(6,35-34)21-19-26-25(5)29(32)27-17-7-8-18-28(27)30(26)33/h7-8,17-19,21-24,34H,9-16,20H2,1-6H3/b21-19+

InChIKey

YUTUNMUCBDSKNC-XUTLUUPISA-N

Compound name

2-[(E)-3-hydroperoxy-3,7,11,15-tetramethylhexadec-1-enyl]-3-methylnaphthalene-1,4-dione

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 2
Patents: 482.3396 Da
Monoisotopic Mass: 9.3
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]+	483.34688	226.5
[M+Na]+	505.32882	227.9
[M-H]-	481.33232	227.1
[M+NH4]+	500.37342	234.7
[M+K]+	521.30276	222.7
[M+H-H2O]+	465.33686	218.7
[M+HCOO]-	527.33780	237.0
[M+CH3COO]-	541.35345	244.9
[M+Na-2H]-	503.31427	219.9
[M]+	482.33905	232.4
[M]-	482.34015	232.4

Literature stripe

Patent stripe