CID 3082203

2-oxophytanic acid

Structural Information

Molecular Formula
C20H38O3
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)O
InChI
InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)
InChIKey
CQJGVSCAFSXDSB-UHFFFAOYSA-N
Compound name
3,7,11,15-tetramethyl-2-oxohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

326.2821 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.289376 190.2
[M+Na]+ 349.271318 190.6
[M-H]- 325.274824 187.0
[M+NH4]+ 344.315923 203.3
[M+K]+ 365.245258 189.0
[M+H-H2O]+ 309.279360 184.0
[M+HCOO]- 371.280301 203.1
[M+CH3COO]- 385.295951 215.7
[M+Na-2H]- 347.256766 182.0
[M]+ 326.28155142 194.0
[M]- 326.28264858 194.0
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