CID 57376812

Isodecyl hydroxystearate

Structural Information

Molecular Formula
C28H56O3
SMILES
CCCCCCCCCCCCCCCCC(C(=O)OCCCCCCCC(C)C)O
InChI
InChI=1S/C28H56O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27(29)28(30)31-25-22-19-16-17-20-23-26(2)3/h26-27,29H,4-25H2,1-3H3
InChIKey
IWCZTNFIBBGASK-UHFFFAOYSA-N
Compound name
8-methylnonyl 2-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

100
Patents

440.42294 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.43022 228.0
[M+Na]+ 463.41216 225.3
[M-H]- 439.41566 212.7
[M+NH4]+ 458.45676 226.3
[M+K]+ 479.38610 220.8
[M+H-H2O]+ 423.42020 219.7
[M+HCOO]- 485.42114 229.9
[M+CH3COO]- 499.43679 236.5
[M+Na-2H]- 461.39761 219.2
[M]+ 440.42239 226.2
[M]- 440.42349 226.2
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