CID 165360471

Rkhhhwdssuvkbs-uhfffaoysa-n

Structural Information

Molecular Formula
C22H42O6
SMILES
CCCCCCCCCCCCCC(=O)OCC1CC(C(C(C1O)O)O)CO
InChI
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)28-16-18-14-17(15-23)20(25)22(27)21(18)26/h17-18,20-23,25-27H,2-16H2,1H3
InChIKey
RKHHHWDSSUVKBS-UHFFFAOYSA-N
Compound name
[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.29813 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.305406 203.0
[M+Na]+ 425.287348 203.2
[M-H]- 401.290854 198.6
[M+NH4]+ 420.331953 211.5
[M+K]+ 441.261288 199.0
[M+H-H2O]+ 385.295390 196.0
[M+HCOO]- 447.296331 213.0
[M+CH3COO]- 461.311981 218.4
[M+Na-2H]- 423.272796 196.1
[M]+ 402.29758142 204.7
[M]- 402.29867858 204.7
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.