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
3
Annotation Hits

0
References

4030
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

literature stripe

Patent stripe

patents stripe