CID 157692

Gemcabene

Structural Information

Molecular Formula
C16H30O5
SMILES
CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O
InChI
InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
InChIKey
SDMBRCRVFFHJKR-UHFFFAOYSA-N
Compound name
6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

3126
Patents

302.20932 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.21660 174.1
[M+Na]+ 325.19854 178.9
[M+NH4]+ 320.24314 176.9
[M+K]+ 341.17248 177.0
[M-H]- 301.20204 168.3
[M+Na-2H]- 323.18399 172.2
[M]+ 302.20877 172.6
[M]- 302.20987 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe