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 243.9
[M+Na]+ 599.50102 253.5
[M-H]- 575.50452 235.1
[M+NH4]+ 594.54562 252.5
[M+K]+ 615.47496 253.8
[M+H-H2O]+ 559.50906 253.6
[M+HCOO]- 621.51000 246.3
[M+CH3COO]- 635.52565 263.5
[M+Na-2H]- 597.48647 232.2
[M]+ 576.51125 245.2
[M]- 576.51235 245.2
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.