CID 5282599

Hexatetracontanoic acid

Structural Information

Molecular Formula
C46H92O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C46H92O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46(47)48/h2-45H2,1H3,(H,47,48)
InChIKey
PLPABYLKGGTKBQ-UHFFFAOYSA-N
Compound name
hexatetracontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

676.7097 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.71698 286.6
[M+Na]+ 699.69892 289.2
[M-H]- 675.70242 262.5
[M+NH4]+ 694.74352 282.4
[M+K]+ 715.67286 294.6
[M+H-H2O]+ 659.70696 283.8
[M+HCOO]- 721.70790 288.2
[M+CH3COO]- 735.72355 284.1
[M+Na-2H]- 697.68437 265.2
[M]+ 676.70915 285.5
[M]- 676.71025 285.5
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

patents stripe