CID 110680

Sodium 11-(cyclopent-2-en-1-yl)undecanoate

Structural Information

Molecular Formula
C16H28O2
SMILES
C1CC(C=C1)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)
InChIKey
SRELFLQJDOTNLJ-UHFFFAOYSA-N
Compound name
11-cyclopent-2-en-1-ylundecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

721
Patents

252.20892 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.216196 167.4
[M+Na]+ 275.198138 170.2
[M-H]- 251.201644 167.8
[M+NH4]+ 270.242743 185.3
[M+K]+ 291.172078 166.8
[M+H-H2O]+ 235.206180 160.8
[M+HCOO]- 297.207121 186.9
[M+CH3COO]- 311.222771 194.2
[M+Na-2H]- 273.183586 166.7
[M]+ 252.20837142 168.7
[M]- 252.20946858 168.7
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

patents stripe