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]+ 260.22203 166.5
[M+Na]+ 282.20397 172.4
[M+NH4]+ 277.24857 171.3
[M+K]+ 298.17791 167.4
[M-H]- 258.20747 164.1
[M+Na-2H]- 280.18942 166.3
[M]+ 259.21420 166.1
[M]- 259.21530 166.1
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

No patent data available for this compound.