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 192.6
[M+Na]+ 373.27132 196.0
[M-H]- 349.27482 193.5
[M+NH4]+ 368.31592 204.1
[M+K]+ 389.24526 191.9
[M+H-H2O]+ 333.27936 184.5
[M+HCOO]- 395.28030 211.1
[M+CH3COO]- 409.29595 215.3
[M+Na-2H]- 371.25677 192.7
[M]+ 350.28155 200.3
[M]- 350.28265 200.3
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

patents stripe