CID 116692

Beta-alanine, n-(3-((3-(tridecyloxy)propyl)amino)propyl)-, 2-ethylhexyl ester

Structural Information

Molecular Formula
C30H62N2O3
SMILES
CCCCCCCCCCCCCOCCCNCCCNCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C30H62N2O3/c1-4-7-9-10-11-12-13-14-15-16-17-26-34-27-19-24-31-22-18-23-32-25-21-30(33)35-28-29(6-3)20-8-5-2/h29,31-32H,4-28H2,1-3H3
InChIKey
GTOJKYWGQZTNST-UHFFFAOYSA-N
Compound name
2-ethylhexyl 3-[3-(3-tridecoxypropylamino)propylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.47604 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.48332 253.9
[M+Na]+ 521.46526 262.1
[M-H]- 497.46876 243.0
[M+NH4]+ 516.50986 252.7
[M+K]+ 537.43920 259.2
[M+H-H2O]+ 481.47330 252.5
[M+HCOO]- 543.47424 256.6
[M+CH3COO]- 557.48989 253.9
[M+Na-2H]- 519.45071 238.4
[M]+ 498.47549 249.8
[M]- 498.47659 249.8
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.