CID 5312961

12-aminooctadecanoic acid

Structural Information

Molecular Formula
C18H37NO2
SMILES
CCCCCCC(CCCCCCCCCCC(=O)O)N
InChI
InChI=1S/C18H37NO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16,19H2,1H3,(H,20,21)
InChIKey
YUQFYQHUZOPVPH-UHFFFAOYSA-N
Compound name
12-aminooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

299.28244 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.28972 184.0
[M+Na]+ 322.27166 184.7
[M-H]- 298.27516 180.1
[M+NH4]+ 317.31626 197.9
[M+K]+ 338.24560 181.3
[M+H-H2O]+ 282.27970 177.0
[M+HCOO]- 344.28064 201.4
[M+CH3COO]- 358.29629 209.6
[M+Na-2H]- 320.25711 180.7
[M]+ 299.28189 186.9
[M]- 299.28299 186.9
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