CID 106863

Einecs 267-304-5

Structural Information

Molecular Formula
C37H68O4
SMILES
CCCCCCC(CCC(=O)OCC(CC)CCCC)C(CCCC1CCCC=C1)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C37H68O4/c1-6-11-14-18-25-34(27-28-36(38)40-29-31(9-4)20-12-7-2)35(26-19-24-33-22-16-15-17-23-33)37(39)41-30-32(10-5)21-13-8-3/h16,22,31-35H,6-15,17-21,23-30H2,1-5H3
InChIKey
DVFSRCNTNCWQSO-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) 2-(3-cyclohex-2-en-1-ylpropyl)-3-hexylhexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.5118 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.51908 257.4
[M+Na]+ 599.50102 257.9
[M+NH4]+ 594.54562 259.4
[M+K]+ 615.47496 256.9
[M-H]- 575.50452 245.6
[M+Na-2H]- 597.48647 257.1
[M]+ 576.51125 254.4
[M]- 576.51235 254.4
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

No patent data available for this compound.