CID 6437587

Einecs 228-008-1

Structural Information

Molecular Formula
C28H52O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC1CC(CCC1C(C)C)C
InChI
InChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h12-13,24-27H,5-11,14-23H2,1-4H3/b13-12-
InChIKey
KSXDYSUCRAXJBC-SEYXRHQNSA-N
Compound name
(5-methyl-2-propan-2-ylcyclohexyl) (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.39673 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.40401 218.2
[M+Na]+ 443.38595 216.5
[M-H]- 419.38945 217.9
[M+NH4]+ 438.43055 228.6
[M+K]+ 459.35989 211.4
[M+H-H2O]+ 403.39399 209.8
[M+HCOO]- 465.39493 230.8
[M+CH3COO]- 479.41058 234.2
[M+Na-2H]- 441.37140 209.6
[M]+ 420.39618 221.6
[M]- 420.39728 221.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.