CID 11596357

(2s)-2-[(5s)-5-hydroxyicosyl]-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C25H46O3
SMILES
CCCCCCCCCCCCCCC[C@@H](CCCC[C@H]1CC=CC(=O)O1)O
InChI
InChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(26)19-15-16-20-24-21-17-22-25(27)28-24/h17,22-24,26H,2-16,18-21H2,1H3/t23-,24-/m0/s1
InChIKey
QOJBOWJNECQBOS-ZEQRLZLVSA-N
Compound name
(2S)-2-[(5S)-5-hydroxyicosyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.3447 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.35198 209.3
[M+Na]+ 417.33392 208.2
[M-H]- 393.33742 208.6
[M+NH4]+ 412.37852 218.4
[M+K]+ 433.30786 204.2
[M+H-H2O]+ 377.34196 200.7
[M+HCOO]- 439.34290 222.9
[M+CH3COO]- 453.35855 224.5
[M+Na-2H]- 415.31937 205.5
[M]+ 394.34415 214.2
[M]- 394.34525 214.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.