CID 87088033

Schembl288872

Structural Information

Molecular Formula
C23H42NO4
SMILES
CCCCCCCCCCCC=CC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h15-18,21H,5-14,19-20H2,1-4H3/p+1
InChIKey
PPUMYPWIWIYYFH-UHFFFAOYSA-O
Compound name
(3-carboxy-2-hexadeca-2,4-dienoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

396.31137 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.31865 208.8
[M+Na]+ 419.30059 214.4
[M+NH4]+ 414.34519 182.5
[M+K]+ 435.27453 178.1
[M-H]- 395.30409 172.9
[M+Na-2H]- 417.28604 200.7
[M]+ 396.31082 209.4
[M]- 396.31192 209.4
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