CID 61748

Steapyrium chloride

Structural Information

Molecular Formula
C27H47N2O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1
InChI
InChI=1S/C27H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-27(31)32-24-21-28-26(30)25-29-22-18-16-19-23-29/h16,18-19,22-23H,2-15,17,20-21,24-25H2,1H3/p+1
InChIKey
VPYQDCKZMHOWFJ-UHFFFAOYSA-O
Compound name
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1292
Patents

447.35867 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.36595 223.4
[M+Na]+ 470.34789 221.9
[M-H]- 446.35139 222.3
[M+NH4]+ 465.39249 230.1
[M+K]+ 486.32183 211.3
[M+H-H2O]+ 430.35593 215.2
[M+HCOO]- 492.35687 240.3
[M+CH3COO]- 506.37252 229.9
[M+Na-2H]- 468.33334 222.4
[M]+ 447.35812 229.5
[M]- 447.35922 229.5
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