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

8
Patents

426.3709 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.378176 214.4
[M+Na]+ 449.360118 222.5
[M-H]- 425.363624 208.0
[M+NH4]+ 444.404723 221.4
[M+K]+ 465.334058 222.0
[M+H-H2O]+ 409.368160 211.6
[M+HCOO]- 471.369101 220.5
[M+CH3COO]- 485.384751 234.8
[M+Na-2H]- 447.345566 211.7
[M]+ 426.37035142 217.7
[M]- 426.37144858 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