CID 133202

Octadecanoic acid, 4-methyl-2-oxo-2h-1-benzopyran-7-yl ester

Structural Information

Molecular Formula
C28H42O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h19-22H,3-18H2,1-2H3
InChIKey
QOIJAZYHGUNKLA-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxochromen-7-yl) octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

346
Patents

442.30832 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.31560 217.6
[M+Na]+ 465.29754 220.9
[M-H]- 441.30104 220.4
[M+NH4]+ 460.34214 226.8
[M+K]+ 481.27148 216.3
[M+H-H2O]+ 425.30558 208.0
[M+HCOO]- 487.30652 234.5
[M+CH3COO]- 501.32217 235.6
[M+Na-2H]- 463.28299 216.1
[M]+ 442.30777 228.1
[M]- 442.30887 228.1
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