CID 87390150

81232-22-6

Structural Information

Molecular Formula
C24H46O4
SMILES
CCCCC(CC)C(=O)OCC(C)(C)C(C(C)C)OC(=O)C(CC)CCCC
InChI
InChI=1S/C24H46O4/c1-9-13-15-19(11-3)22(25)27-17-24(7,8)21(18(5)6)28-23(26)20(12-4)16-14-10-2/h18-21H,9-17H2,1-8H3
InChIKey
GITOXZITJCSICR-UHFFFAOYSA-N
Compound name
[3-(2-ethylhexanoyloxy)-2,2,4-trimethylpentyl] 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

398.3396 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.346876 207.9
[M+Na]+ 421.328818 215.2
[M-H]- 397.332324 203.1
[M+NH4]+ 416.373423 215.9
[M+K]+ 437.302758 207.2
[M+H-H2O]+ 381.336860 201.6
[M+HCOO]- 443.337801 208.1
[M+CH3COO]- 457.353451 230.7
[M+Na-2H]- 419.314266 199.7
[M]+ 398.33905142 209.4
[M]- 398.34014858 209.4
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

patents stripe