CID 56936053

2-hydroxy-24-keto-octacosanolide

Structural Information

Molecular Formula
C28H52O4
SMILES
C1CCCCCCCCCCC(C(=O)OCCCCC(=O)CCCCCCCCCC1)O
InChI
InChI=1S/C28H52O4/c29-26-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-27(30)28(31)32-25-21-20-23-26/h27,30H,1-25H2
InChIKey
XHLPRIJMQZUNTK-UHFFFAOYSA-N
Compound name
3-hydroxy-oxacyclononacosane-2,25-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

452.38657 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.39385 211.0
[M+Na]+ 475.37579 203.9
[M-H]- 451.37929 211.6
[M+NH4]+ 470.42039 212.1
[M+K]+ 491.34973 202.5
[M+H-H2O]+ 435.38383 207.6
[M+HCOO]- 497.38477 213.1
[M+CH3COO]- 511.40042 211.5
[M+Na-2H]- 473.36124 201.8
[M]+ 452.38602 188.4
[M]- 452.38712 188.4
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