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

10
Patents

398.3396 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.34688 207.9
[M+Na]+ 421.32882 215.2
[M-H]- 397.33232 203.1
[M+NH4]+ 416.37342 215.9
[M+K]+ 437.30276 207.2
[M+H-H2O]+ 381.33686 201.6
[M+HCOO]- 443.33780 208.1
[M+CH3COO]- 457.35345 230.7
[M+Na-2H]- 419.31427 199.7
[M]+ 398.33905 209.4
[M]- 398.34015 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