CID 113574

Neodecanoic acid, 3-((3-((2-ethylhexyl)amino)propyl)amino)-2-hydroxypropyl ester

Structural Information

Molecular Formula
C24H50N2O3
SMILES
CCCCC(CC)CNCCCNC(CC(=O)OCC(C)O)CC(C)(C)CCC
InChI
InChI=1S/C24H50N2O3/c1-7-10-12-21(9-3)18-25-14-11-15-26-22(17-24(5,6)13-8-2)16-23(28)29-19-20(4)27/h20-22,25-27H,7-19H2,1-6H3
InChIKey
MVIDYNMRRFMPKE-UHFFFAOYSA-N
Compound name
2-hydroxypropyl 3-[3-(2-ethylhexylamino)propylamino]-5,5-dimethyloctanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.38214 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.389416 216.4
[M+Na]+ 437.371358 213.6
[M-H]- 413.374864 219.1
[M+NH4]+ 432.415963 224.0
[M+K]+ 453.345298 211.6
[M+H-H2O]+ 397.379400 208.6
[M+HCOO]- 459.380341 222.4
[M+CH3COO]- 473.395991 236.3
[M+Na-2H]- 435.356806 210.1
[M]+ 414.38159142 219.3
[M]- 414.38268858 219.3
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.