CID 14513632

2-heptylundecanoic acid

Structural Information

Molecular Formula
C18H36O2
SMILES
CCCCCCCCCC(CCCCCCC)C(=O)O
InChI
InChI=1S/C18H36O2/c1-3-5-7-9-10-12-14-16-17(18(19)20)15-13-11-8-6-4-2/h17H,3-16H2,1-2H3,(H,19,20)
InChIKey
YLZIMEJTDZWVJG-UHFFFAOYSA-N
Compound name
2-heptylundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1520
Patents

284.27155 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.278826 180.1
[M+Na]+ 307.260768 181.7
[M-H]- 283.264274 176.8
[M+NH4]+ 302.305373 195.3
[M+K]+ 323.234708 178.7
[M+H-H2O]+ 267.268810 173.6
[M+HCOO]- 329.269751 197.1
[M+CH3COO]- 343.285401 205.3
[M+Na-2H]- 305.246216 177.6
[M]+ 284.27100142 184.9
[M]- 284.27209858 184.9
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