CID 202287

Choline iodide, diester with truxillic acid

Structural Information

Molecular Formula
C28H40N2O4
SMILES
C[N+](C)(C)CCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCC[N+](C)(C)C)C3=CC=CC=C3
InChI
InChI=1S/C28H40N2O4/c1-29(2,3)17-19-33-27(31)25-23(21-13-9-7-10-14-21)26(24(25)22-15-11-8-12-16-22)28(32)34-20-18-30(4,5)6/h7-16,23-26H,17-20H2,1-6H3/q+2
InChIKey
XQUHGLCJZQGBGT-UHFFFAOYSA-N
Compound name
2-[2,4-diphenyl-3-[2-(trimethylazaniumyl)ethoxycarbonyl]cyclobutanecarbonyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.2988 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.30608 217.3
[M+Na]+ 491.28802 216.8
[M-H]- 467.29152 227.4
[M+NH4]+ 486.33262 219.0
[M+K]+ 507.26196 207.6
[M+H-H2O]+ 451.29606 206.2
[M+HCOO]- 513.29700 233.9
[M+CH3COO]- 527.31265 235.2
[M+Na-2H]- 489.27347 221.4
[M]+ 468.29825 227.4
[M]- 468.29935 227.4
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.