CID 20309217

Docosyl hydrogen glutarate

Structural Information

Molecular Formula
C27H52O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)O
InChI
InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-27(30)24-22-23-26(28)29/h2-25H2,1H3,(H,28,29)
InChIKey
CNMJKGUUEVNWNR-UHFFFAOYSA-N
Compound name
5-docosoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

440.38657 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.393846 223.5
[M+Na]+ 463.375788 228.3
[M-H]- 439.379294 209.2
[M+NH4]+ 458.420393 222.1
[M+K]+ 479.349728 216.7
[M+H-H2O]+ 423.383830 215.0
[M+HCOO]- 485.384771 229.8
[M+CH3COO]- 499.400421 233.9
[M+Na-2H]- 461.361236 216.6
[M]+ 440.38602142 222.4
[M]- 440.38711858 222.4
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

patents stripe