CID 6455570

67816-13-1

Structural Information

Molecular Formula
C37H70O4
SMILES
CCCCCCC1CCC(C(C1)C(=O)OCC(CC)CCCC)CCCCCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C37H70O4/c1-6-11-14-18-23-33-26-27-34(35(28-33)37(39)41-30-32(10-5)22-13-8-3)24-19-16-15-17-20-25-36(38)40-29-31(9-4)21-12-7-2/h31-35H,6-30H2,1-5H3
InChIKey
CFABRMYWPKAADA-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-[8-(2-ethylhexoxy)-8-oxooctyl]-5-hexylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.5274 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.53468 261.0
[M+Na]+ 601.51662 260.7
[M+NH4]+ 596.56122 260.7
[M+K]+ 617.49056 259.3
[M-H]- 577.52012 246.9
[M+Na-2H]- 599.50207 259.5
[M]+ 578.52685 257.0
[M]- 578.52795 257.0
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.