CID 156908007

9-hexadecenoylcholine

Structural Information

Molecular Formula
C21H42NO2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C21H42NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h10-11H,5-9,12-20H2,1-4H3/q+1/b11-10-
InChIKey
KZSMYKYPFGHWQV-KHPPLWFESA-N
Compound name
2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.32156 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.32884 193.4
[M+Na]+ 363.31078 195.0
[M-H]- 339.31428 193.1
[M+NH4]+ 358.35538 211.3
[M+K]+ 379.28472 186.6
[M+H-H2O]+ 323.31882 189.3
[M+HCOO]- 385.31976 227.5
[M+CH3COO]- 399.33541 214.9
[M+Na-2H]- 361.29623 195.3
[M]+ 340.32101 200.0
[M]- 340.32211 200.0
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

No patent data available for this compound.