CID 11612014

Stearyl citrate

Structural Information

Molecular Formula
C24H44O7
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h30H,2-20H2,1H3,(H,25,26)(H,28,29)
InChIKey
REVZBRXEBPWDRA-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(2-octadecoxy-2-oxoethyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

3639
Patents

444.30872 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.31600 213.3
[M+Na]+ 467.29794 215.1
[M+NH4]+ 462.34254 215.0
[M+K]+ 483.27188 212.2
[M-H]- 443.30144 205.4
[M+Na-2H]- 465.28339 217.0
[M]+ 444.30817 211.1
[M]- 444.30927 211.1
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

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