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]+ 421.331246 212.6
[M+Na]+ 443.313188 214.2
[M-H]- 419.316694 212.9
[M+NH4]+ 438.357793 221.0
[M+K]+ 459.287128 209.7
[M+H-H2O]+ 403.321230 203.7
[M+HCOO]- 465.322171 229.2
[M+CH3COO]- 479.337821 229.2
[M+Na-2H]- 441.298636 209.5
[M]+ 420.32342142 221.9
[M]- 420.32451858 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.