CID 169492829

9-(acyloxy)-octadecanoate

Structural Information

Molecular Formula
C19H36O4
SMILES
CCCCCCCCCC(CCCCCCCC(=O)O)OC=O
InChI
InChI=1S/C19H36O4/c1-2-3-4-5-6-8-11-14-18(23-17-20)15-12-9-7-10-13-16-19(21)22/h17-18H,2-16H2,1H3,(H,21,22)
InChIKey
COPBKSOUDBRZBT-UHFFFAOYSA-N
Compound name
9-formyloxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.26135 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.268626 188.2
[M+Na]+ 351.250568 189.5
[M-H]- 327.254074 184.6
[M+NH4]+ 346.295173 201.3
[M+K]+ 367.224508 186.7
[M+H-H2O]+ 311.258610 181.1
[M+HCOO]- 373.259551 205.5
[M+CH3COO]- 387.275201 211.2
[M+Na-2H]- 349.236016 185.4
[M]+ 328.26080142 195.6
[M]- 328.26189858 195.6
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.