CID 9900957

Dodecyl hydrogen glutarate

Structural Information

Molecular Formula
C17H32O4
SMILES
CCCCCCCCCCCCOC(=O)CCCC(=O)O
InChI
InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-15-21-17(20)14-12-13-16(18)19/h2-15H2,1H3,(H,18,19)
InChIKey
UKYJMLNALVDWAY-UHFFFAOYSA-N
Compound name
5-dodecoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

300.23007 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.237346 179.5
[M+Na]+ 323.219288 181.8
[M-H]- 299.222794 176.4
[M+NH4]+ 318.263893 193.8
[M+K]+ 339.193228 179.4
[M+H-H2O]+ 283.227330 172.8
[M+HCOO]- 345.228271 197.5
[M+CH3COO]- 359.243921 204.6
[M+Na-2H]- 321.204736 177.7
[M]+ 300.22952142 186.0
[M]- 300.23061858 186.0
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