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 203.0
[M+Na]+ 425.28735 203.2
[M-H]- 401.29085 198.6
[M+NH4]+ 420.33195 211.5
[M+K]+ 441.26129 199.0
[M+H-H2O]+ 385.29539 196.0
[M+HCOO]- 447.29633 213.0
[M+CH3COO]- 461.31198 218.4
[M+Na-2H]- 423.27280 196.1
[M]+ 402.29758 204.7
[M]- 402.29868 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.