CID 116569

N-(2-hydroxyethyl)-n-[2-[(1-oxooctyl)amino]ethyl]-beta-alanine

Structural Information

Molecular Formula
C15H30N2O4
SMILES
CCCCCCCC(=O)NCCN(CCC(=O)O)CCO
InChI
InChI=1S/C15H30N2O4/c1-2-3-4-5-6-7-14(19)16-9-11-17(12-13-18)10-8-15(20)21/h18H,2-13H2,1H3,(H,16,19)(H,20,21)
InChIKey
OKFFNIVTSMRGQI-UHFFFAOYSA-N
Compound name
3-[2-hydroxyethyl-[2-(octanoylamino)ethyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

302.22055 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.22783 177.7
[M+Na]+ 325.20977 178.7
[M-H]- 301.21327 174.9
[M+NH4]+ 320.25437 191.1
[M+K]+ 341.18371 177.5
[M+H-H2O]+ 285.21781 170.3
[M+HCOO]- 347.21875 197.4
[M+CH3COO]- 361.23440 209.8
[M+Na-2H]- 323.19522 176.3
[M]+ 302.22000 181.1
[M]- 302.22110 181.1
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