CID 5312786

28-hydroxyoctacosanoic acid

Structural Information

Molecular Formula
C28H56O3
SMILES
C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCO
InChI
InChI=1S/C28H56O3/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(30)31/h29H,1-27H2,(H,30,31)
InChIKey
DQDKWDYKDPDWMY-UHFFFAOYSA-N
Compound name
28-hydroxyoctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

65
Patents

440.42294 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.43022 225.3
[M+Na]+ 463.41216 222.4
[M-H]- 439.41566 209.4
[M+NH4]+ 458.45676 221.1
[M+K]+ 479.38610 216.0
[M+H-H2O]+ 423.42020 216.8
[M+HCOO]- 485.42114 233.0
[M+CH3COO]- 499.43679 233.1
[M+Na-2H]- 461.39761 218.6
[M]+ 440.42239 234.0
[M]- 440.42349 234.0
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