CID 87054

Octadecanoic acid, 2-[bis(2-hydroxyethyl)amino]ethyl ester

Structural Information

Molecular Formula
C24H49NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCO
InChI
InChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h26-27H,2-23H2,1H3
InChIKey
FVIMRJIDRHUTQP-UHFFFAOYSA-N
Compound name
2-[bis(2-hydroxyethyl)amino]ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

414
Patents

415.36615 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.37343 214.9
[M+Na]+ 438.35537 212.9
[M-H]- 414.35887 210.2
[M+NH4]+ 433.39997 222.8
[M+K]+ 454.32931 209.6
[M+H-H2O]+ 398.36341 206.2
[M+HCOO]- 460.36435 229.9
[M+CH3COO]- 474.38000 231.0
[M+Na-2H]- 436.34082 209.9
[M]+ 415.36560 223.9
[M]- 415.36670 223.9
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