CID 110323

Propane-1,2,3-triyl tris(3-oxooctanoate)

Structural Information

Molecular Formula
C27H44O9
SMILES
CCCCCC(=O)CC(=O)OCC(COC(=O)CC(=O)CCCCC)OC(=O)CC(=O)CCCCC
InChI
InChI=1S/C27H44O9/c1-4-7-10-13-21(28)16-25(31)34-19-24(36-27(33)18-23(30)15-12-9-6-3)20-35-26(32)17-22(29)14-11-8-5-2/h24H,4-20H2,1-3H3
InChIKey
DNBRLNRCKKEJHW-UHFFFAOYSA-N
Compound name
2,3-bis(3-oxooctanoyloxy)propyl 3-oxooctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2985 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.30578 228.6
[M+Na]+ 535.28772 237.8
[M-H]- 511.29122 229.7
[M+NH4]+ 530.33232 243.7
[M+K]+ 551.26166 235.9
[M+H-H2O]+ 495.29576 234.1
[M+HCOO]- 557.29670 229.2
[M+CH3COO]- 571.31235 245.3
[M+Na-2H]- 533.27317 219.8
[M]+ 512.29795 230.9
[M]- 512.29905 230.9
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.