CID 110331

68459-83-6

Structural Information

Molecular Formula
C27H56N3O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)[N+](CC)(CCC(=O)O)CCNCCN
InChI
InChI=1S/C27H55N3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31)30(4-2,24-20-27(32)33)25-23-29-22-21-28/h29H,3-25,28H2,1-2H3/p+1
InChIKey
NOYBMSSCXMVLGU-UHFFFAOYSA-O
Compound name
2-(2-aminoethylamino)ethyl-(2-carboxyethyl)-ethyl-octadecanoylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.43216 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.43944 245.9
[M+Na]+ 493.42138 254.3
[M-H]- 469.42488 241.2
[M+NH4]+ 488.46598 243.8
[M+K]+ 509.39532 248.4
[M+H-H2O]+ 453.42942 236.9
[M+HCOO]- 515.43036 251.9
[M+CH3COO]- 529.44601 242.1
[M+Na-2H]- 491.40683 231.3
[M]+ 470.43161 238.4
[M]- 470.43271 238.4
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.