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
1
Annotation Hits

0
References

383
Patents

258.21948 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.22676 168.7
[M+Na]+ 281.20870 171.4
[M-H]- 257.21220 165.0
[M+NH4]+ 276.25330 184.2
[M+K]+ 297.18264 169.7
[M+H-H2O]+ 241.21674 163.7
[M+HCOO]- 303.21768 182.9
[M+CH3COO]- 317.23333 196.9
[M+Na-2H]- 279.19415 167.1
[M]+ 258.21893 170.8
[M]- 258.22003 170.8
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

No patent data available for this compound.