CID 129510

27-hydroxyoctacosanoic acid

Structural Information

Molecular Formula
C28H56O3
SMILES
CC(CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C28H56O3/c1-27(29)25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-26-28(30)31/h27,29H,2-26H2,1H3,(H,30,31)
InChIKey
GVOCNLPJMKEXLA-UHFFFAOYSA-N
Compound name
27-hydroxyoctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

10
Patents

440.42294 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.43022 226.6
[M+Na]+ 463.41216 223.5
[M-H]- 439.41566 210.3
[M+NH4]+ 458.45676 222.0
[M+K]+ 479.38610 217.7
[M+H-H2O]+ 423.42020 218.3
[M+HCOO]- 485.42114 230.1
[M+CH3COO]- 499.43679 233.8
[M+Na-2H]- 461.39761 218.6
[M]+ 440.42239 224.5
[M]- 440.42349 224.5
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