CID 84447

14450-05-6

Structural Information

Molecular Formula
C41H76O8
SMILES
CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC
InChI
InChI=1S/C41H76O8/c1-5-9-13-17-21-25-29-37(42)46-33-41(34-47-38(43)30-26-22-18-14-10-6-2,35-48-39(44)31-27-23-19-15-11-7-3)36-49-40(45)32-28-24-20-16-12-8-4/h5-36H2,1-4H3
InChIKey
IBKKMFMBXQARGV-UHFFFAOYSA-N
Compound name
[3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propyl] nonanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2843
Patents

696.554 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.56128 274.4
[M+Na]+ 719.54322 279.0
[M-H]- 695.54672 266.4
[M+NH4]+ 714.58782 284.6
[M+K]+ 735.51716 283.3
[M+H-H2O]+ 679.55126 274.6
[M+HCOO]- 741.55220 276.1
[M+CH3COO]- 755.56785 280.5
[M+Na-2H]- 717.52867 257.6
[M]+ 696.55345 277.7
[M]- 696.55455 277.7
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.