CID 3086136

N-(3-(isooctyloxy)propyl)-beta-alanine

Structural Information

Molecular Formula
C14H29NO3
SMILES
CC(C)CCCCCOCCCNCCC(=O)O
InChI
InChI=1S/C14H29NO3/c1-13(2)7-4-3-5-11-18-12-6-9-15-10-8-14(16)17/h13,15H,3-12H2,1-2H3,(H,16,17)
InChIKey
DUBYGOJNAKZDEH-UHFFFAOYSA-N
Compound name
3-[3-(6-methylheptoxy)propylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.21475 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.222026 168.4
[M+Na]+ 282.203968 170.7
[M-H]- 258.207474 165.7
[M+NH4]+ 277.248573 184.1
[M+K]+ 298.177908 169.2
[M+H-H2O]+ 242.212010 161.8
[M+HCOO]- 304.212951 188.0
[M+CH3COO]- 318.228601 200.2
[M+Na-2H]- 280.189416 168.3
[M]+ 259.21420142 172.3
[M]- 259.21529858 172.3
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

No patent data available for this compound.