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]+ 403.30541 202.7
[M+Na]+ 425.28735 207.2
[M+NH4]+ 420.33195 205.1
[M+K]+ 441.26129 202.7
[M-H]- 401.29085 199.4
[M+Na-2H]- 423.27280 198.8
[M]+ 402.29758 201.6
[M]- 402.29868 201.6
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.