CID 139598247

Ns00044803

Structural Information

Molecular Formula
C22H42O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC1COC(C1O)C(CO)O
InChI
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)28-19-17-27-22(21(19)26)18(24)16-23/h18-19,21-24,26H,2-17H2,1H3
InChIKey
ZRAUKFCDNIBNCO-UHFFFAOYSA-N
Compound name
[5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.29813 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.305406 206.5
[M+Na]+ 425.287348 205.9
[M-H]- 401.290854 203.8
[M+NH4]+ 420.331953 215.7
[M+K]+ 441.261288 203.4
[M+H-H2O]+ 385.295390 199.4
[M+HCOO]- 447.296331 218.3
[M+CH3COO]- 461.311981 218.3
[M+Na-2H]- 423.272796 199.9
[M]+ 402.29758142 211.2
[M]- 402.29867858 211.2
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.