CID 87087940

Schembl288257

Structural Information

Molecular Formula
C21H38NO4
SMILES
CCCCCCCCCC=CC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h13-16,19H,5-12,17-18H2,1-4H3/p+1
InChIKey
DBJDCEJXEMUHGM-UHFFFAOYSA-O
Compound name
(3-carboxy-2-tetradeca-2,4-dienoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

71
Patents

368.2801 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.28738 196.0
[M+Na]+ 391.26932 213.2
[M-H]- 367.27282 201.5
[M+NH4]+ 386.31392 208.3
[M+K]+ 407.24326 188.8
[M+H-H2O]+ 351.27736 192.2
[M+HCOO]- 413.27830 216.8
[M+CH3COO]- 427.29395 214.5
[M+Na-2H]- 389.25477 195.6
[M]+ 368.27955 203.3
[M]- 368.28065 203.3
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