CID 86583422

4-hydroxy-6-heptadecylpyran-2-one

Structural Information

Molecular Formula
C22H38O3
SMILES
CCCCCCCCCCCCCCCCCC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20(23)19-22(24)25-21/h18-19,23H,2-17H2,1H3
InChIKey
ZNGSTQBWDPWXRA-UHFFFAOYSA-N
Compound name
6-heptadecyl-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

350.2821 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.28938 191.7
[M+Na]+ 373.27132 202.2
[M+NH4]+ 368.31592 197.2
[M+K]+ 389.24526 193.4
[M-H]- 349.27482 193.7
[M+Na-2H]- 371.25677 193.9
[M]+ 350.28155 193.6
[M]- 350.28265 193.6
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

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