CID 66721789

Dimethylmethoxy chromanyl palmitate

Structural Information

Molecular Formula

C₂₈H₄₆O₃

SMILES

CCCCCCCCCCCCCCCC(=O)C1=C(C=C2C(=C1)CCC(O2)(C)C)OC

InChI

InChI=1S/C28H46O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)24-21-23-19-20-28(2,3)31-26(23)22-27(24)30-4/h21-22H,5-20H2,1-4H3

InChIKey

JPHRNERQGZBBPQ-UHFFFAOYSA-N

Compound name

1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)hexadecan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 335
Patents: 430.3447 Da
Monoisotopic Mass: 9.9
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]+	431.351976	215.6
[M+Na]+	453.333918	217.7
[M-H]-	429.337424	217.9
[M+NH4]+	448.378523	227.3
[M+K]+	469.307858	213.8
[M+H-H2O]+	413.341960	207.1
[M+HCOO]-	475.342901	229.3
[M+CH3COO]-	489.358551	235.2
[M+Na-2H]-	451.319366	213.5
[M]+	430.34415142	223.0
[M]-	430.34524858	223.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe