CID 87248

4-methylumbelliferyl palmitate

Structural Information

Molecular Formula
C26H38O4
SMILES
CCCCCCCCCCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C26H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)29-22-17-18-23-21(2)19-26(28)30-24(23)20-22/h17-20H,3-16H2,1-2H3
InChIKey
QKQVFFACWLFRRX-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxochromen-7-yl) hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

298
Patents

414.277 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28428 206.3
[M+Na]+ 437.26622 218.1
[M+NH4]+ 432.31082 211.8
[M+K]+ 453.24016 209.0
[M-H]- 413.26972 209.0
[M+Na-2H]- 435.25167 208.5
[M]+ 414.27645 208.7
[M]- 414.27755 208.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe