CID 22660

Lapyrium

Structural Information

Molecular Formula
C21H35N2O3
SMILES
CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1
InChI
InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1
InChIKey
UGJWZYARKOFRDB-UHFFFAOYSA-O
Compound name
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

1113
Patents

363.26477 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.27205 196.6
[M+Na]+ 386.25399 197.8
[M-H]- 362.25749 196.8
[M+NH4]+ 381.29859 206.8
[M+K]+ 402.22793 188.6
[M+H-H2O]+ 346.26203 189.7
[M+HCOO]- 408.26297 215.6
[M+CH3COO]- 422.27862 212.3
[M+Na-2H]- 384.23944 198.7
[M]+ 363.26422 200.6
[M]- 363.26532 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe