CID 85900

15721-83-2

Structural Information

Molecular Formula
C26H50O4
SMILES
CCCCCCCCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CCCCCCCC
InChI
InChI=1S/C26H50O4/c1-7-9-11-13-15-17-19-23(27)29-21-26(5,6)25(22(3)4)30-24(28)20-18-16-14-12-10-8-2/h22,25H,7-21H2,1-6H3
InChIKey
CYIXYIDXFMPPSQ-UHFFFAOYSA-N
Compound name
(2,2,4-trimethyl-3-nonanoyloxypentyl) nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3709 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.37818 214.4
[M+Na]+ 449.36012 222.5
[M-H]- 425.36362 208.0
[M+NH4]+ 444.40472 221.4
[M+K]+ 465.33406 222.0
[M+H-H2O]+ 409.36816 211.6
[M+HCOO]- 471.36910 220.5
[M+CH3COO]- 485.38475 234.8
[M+Na-2H]- 447.34557 211.7
[M]+ 426.37035 217.7
[M]- 426.37145 217.7
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