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 168.4
[M+Na]+ 282.20397 170.7
[M-H]- 258.20747 165.7
[M+NH4]+ 277.24857 184.1
[M+K]+ 298.17791 169.2
[M+H-H2O]+ 242.21201 161.8
[M+HCOO]- 304.21295 188.0
[M+CH3COO]- 318.22860 200.2
[M+Na-2H]- 280.18942 168.3
[M]+ 259.21420 172.3
[M]- 259.21530 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.