CID 20833813

94094-62-9

Structural Information

Molecular Formula
C30H58O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C30H58O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(31)32-28-29(6-3)26-8-5-2/h14-15,29H,4-13,16-28H2,1-3H3/b15-14-
InChIKey
PECIZVZMWBESKB-PFONDFGASA-N
Compound name
2-ethylhexyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.4437 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.45098 231.4
[M+Na]+ 473.43292 229.0
[M-H]- 449.43642 215.0
[M+NH4]+ 468.47752 230.5
[M+K]+ 489.40686 223.1
[M+H-H2O]+ 433.44096 222.7
[M+HCOO]- 495.44190 238.0
[M+CH3COO]- 509.45755 240.9
[M+Na-2H]- 471.41837 223.3
[M]+ 450.44315 231.3
[M]- 450.44425 231.3
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

patents stripe