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

3
Annotation Hits: 22
References: 3311
Patents: 302.20932 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.216596	175.6
[M+Na]+	325.198538	178.5
[M-H]-	301.202044	171.9
[M+NH4]+	320.243143	189.2
[M+K]+	341.172478	177.2
[M+H-H2O]+	285.206580	170.7
[M+HCOO]-	347.207521	189.6
[M+CH3COO]-	361.223171	202.6
[M+Na-2H]-	323.183986	176.2
[M]+	302.20877142	180.4
[M]-	302.20986858	180.4

Literature stripe

literature stripe

Patent stripe

patents stripe