CID 86020589

4-hydroxy-6-(2-oxohenicosyl)pyran-2-one

Structural Information

Molecular Formula
C26H44O4
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)20-25-21-24(28)22-26(29)30-25/h21-22,28H,2-20H2,1H3
InChIKey
RHQLSMWFRZDKAH-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(2-oxohenicosyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.32397 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.33125 212.6
[M+Na]+ 443.31319 214.2
[M-H]- 419.31669 212.9
[M+NH4]+ 438.35779 221.0
[M+K]+ 459.28713 209.7
[M+H-H2O]+ 403.32123 203.7
[M+HCOO]- 465.32217 229.2
[M+CH3COO]- 479.33782 229.2
[M+Na-2H]- 441.29864 209.5
[M]+ 420.32342 221.9
[M]- 420.32452 221.9
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.