CID 3081922

Trethocanic acid

Structural Information

Molecular Formula

C₁₅H₃₀O₃

SMILES

CC(C)CCCC(C)CCCC(C)(CC(=O)O)O

InChI

InChI=1S/C15H30O3/c1-12(2)7-5-8-13(3)9-6-10-15(4,18)11-14(16)17/h12-13,18H,5-11H2,1-4H3,(H,16,17)

InChIKey

WUYGEUSUCRMJJG-UHFFFAOYSA-N

Compound name

3-hydroxy-3,7,11-trimethyldodecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 397
Patents: 258.21948 Da
Monoisotopic Mass: 4.3
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]+	259.226756	168.7
[M+Na]+	281.208698	171.4
[M-H]-	257.212204	165.0
[M+NH4]+	276.253303	184.2
[M+K]+	297.182638	169.7
[M+H-H2O]+	241.216740	163.7
[M+HCOO]-	303.217681	182.9
[M+CH3COO]-	317.233331	196.9
[M+Na-2H]-	279.194146	167.1
[M]+	258.21893142	170.8
[M]-	258.22002858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe