CID 59040790

Oleoylcholine

Structural Information

Molecular Formula
C23H46NO2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-
InChIKey
PVXGXBXEHLTWOE-SEYXRHQNSA-N
Compound name
trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

167
Patents

368.35284 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.36012 202.6
[M+Na]+ 391.34206 203.3
[M-H]- 367.34556 201.8
[M+NH4]+ 386.38666 218.8
[M+K]+ 407.31600 194.4
[M+H-H2O]+ 351.35010 198.0
[M+HCOO]- 413.35104 234.3
[M+CH3COO]- 427.36669 220.9
[M+Na-2H]- 389.32751 203.4
[M]+ 368.35229 209.9
[M]- 368.35339 209.9
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