CID 173331

Hexanoic acid, 6-[(2-ethyl-1-oxohexyl)amino]-

Structural Information

Molecular Formula
C14H27NO3
SMILES
CCCCC(CC)C(=O)NCCCCCC(=O)O
InChI
InChI=1S/C14H27NO3/c1-3-5-9-12(4-2)14(18)15-11-8-6-7-10-13(16)17/h12H,3-11H2,1-2H3,(H,15,18)(H,16,17)
InChIKey
GRPDJDFTHPKLAT-UHFFFAOYSA-N
Compound name
6-(2-ethylhexanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

257.1991 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.20638 167.7
[M+Na]+ 280.18832 170.2
[M-H]- 256.19182 165.2
[M+NH4]+ 275.23292 183.4
[M+K]+ 296.16226 168.6
[M+H-H2O]+ 240.19636 161.4
[M+HCOO]- 302.19730 186.5
[M+CH3COO]- 316.21295 199.6
[M+Na-2H]- 278.17377 166.4
[M]+ 257.19855 170.1
[M]- 257.19965 170.1
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