CID 86583446

4-hydroxy-5-methyl-6-heptadecylpyran-2-one

Structural Information

Molecular Formula
C23H40O3
SMILES
CCCCCCCCCCCCCCCCCC1=C(C(=CC(=O)O1)O)C
InChI
InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(2)21(24)19-23(25)26-22/h19,24H,3-18H2,1-2H3
InChIKey
OQUNSAJGPYUYHA-UHFFFAOYSA-N
Compound name
6-heptadecyl-4-hydroxy-5-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.29776 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.30504 196.8
[M+Na]+ 387.28698 200.7
[M-H]- 363.29048 198.0
[M+NH4]+ 382.33158 208.1
[M+K]+ 403.26092 196.4
[M+H-H2O]+ 347.29502 188.7
[M+HCOO]- 409.29596 214.9
[M+CH3COO]- 423.31161 219.5
[M+Na-2H]- 385.27243 195.7
[M]+ 364.29721 205.3
[M]- 364.29831 205.3
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

No patent data available for this compound.