CID 71587497

Citric acid, 2-stearyl ester

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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 209.4
[M+Na]+ 467.29794 213.1
[M-H]- 443.30144 203.3
[M+NH4]+ 462.34254 210.3
[M+K]+ 483.27188 210.8
[M+H-H2O]+ 427.30598 207.1
[M+HCOO]- 489.30692 214.1
[M+CH3COO]- 503.32257 226.7
[M+Na-2H]- 465.28339 197.1
[M]+ 444.30817 208.6
[M]- 444.30927 208.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.