CID 5282598

Octatriacontanoic acid

Structural Information

Molecular Formula
C38H76O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C38H76O2/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/h2-37H2,1H3,(H,39,40)
InChIKey
AJQRZOBUACOSBG-UHFFFAOYSA-N
Compound name
octatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

725
Patents

564.58453 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.59181 260.0
[M+Na]+ 587.57375 264.0
[M-H]- 563.57725 239.0
[M+NH4]+ 582.61835 256.0
[M+K]+ 603.54769 266.1
[M+H-H2O]+ 547.58179 258.1
[M+HCOO]- 609.58273 264.5
[M+CH3COO]- 623.59838 262.3
[M+Na-2H]- 585.55920 241.9
[M]+ 564.58398 259.3
[M]- 564.58508 259.3
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