CID 11546311

(2s)-2-[(7s)-7-hydroxydocosyl]-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C27H50O3
SMILES
CCCCCCCCCCCCCCC[C@@H](CCCCCC[C@H]1CC=CC(=O)O1)O
InChI
InChI=1S/C27H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-25(28)21-17-14-15-18-22-26-23-19-24-27(29)30-26/h19,24-26,28H,2-18,20-23H2,1H3/t25-,26-/m0/s1
InChIKey
GKMJDDDFDCQTMK-UIOOFZCWSA-N
Compound name
(2S)-2-[(7S)-7-hydroxydocosyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.376 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.38328 218.1
[M+Na]+ 445.36522 216.1
[M-H]- 421.36872 216.9
[M+NH4]+ 440.40982 226.0
[M+K]+ 461.33916 211.6
[M+H-H2O]+ 405.37326 209.0
[M+HCOO]- 467.37420 231.0
[M+CH3COO]- 481.38985 230.3
[M+Na-2H]- 443.35067 213.2
[M]+ 422.37545 223.7
[M]- 422.37655 223.7
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.