CID 73557356

174974-45-9

Structural Information

Molecular Formula
C27H48O8
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O
InChI
InChI=1S/C27H48O8/c1-20(2)18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(28)33-22(4)26(31)35-23(5)27(32)34-21(3)25(29)30/h20-23H,6-19H2,1-5H3,(H,29,30)
InChIKey
IHEZIKABKMRHIH-UHFFFAOYSA-N
Compound name
2-[2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

500.33493 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.34221 227.2
[M+Na]+ 523.32415 235.3
[M-H]- 499.32765 227.3
[M+NH4]+ 518.36875 240.2
[M+K]+ 539.29809 234.9
[M+H-H2O]+ 483.33219 231.8
[M+HCOO]- 545.33313 222.4
[M+CH3COO]- 559.34878 243.5
[M+Na-2H]- 521.30960 217.8
[M]+ 500.33438 228.2
[M]- 500.33548 228.2
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.