CID 107017

2-cyclohexene-1-octanoic acid, 5-(((2-ethylhexyl)oxy)carbonyl)-4-hexyl-, 2-ethylhexyl ester

Structural Information

Molecular Formula
C37H68O4
SMILES
CCCCCCC1C=CC(CC1C(=O)OCC(CC)CCCC)CCCCCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C37H68O4/c1-6-11-14-19-24-34-27-26-33(28-35(34)37(39)41-30-32(10-5)22-13-8-3)23-18-16-15-17-20-25-36(38)40-29-31(9-4)21-12-7-2/h26-27,31-35H,6-25,28-30H2,1-5H3
InChIKey
TTYSEKJESAIMLF-UHFFFAOYSA-N
Compound name
2-ethylhexyl 5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.5118 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.51908 248.2
[M+Na]+ 599.50102 256.5
[M-H]- 575.50452 237.3
[M+NH4]+ 594.54562 254.0
[M+K]+ 615.47496 256.5
[M+H-H2O]+ 559.50906 251.8
[M+HCOO]- 621.51000 255.5
[M+CH3COO]- 635.52565 264.6
[M+Na-2H]- 597.48647 247.5
[M]+ 576.51125 249.1
[M]- 576.51235 249.1
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.