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]+ 469.306076 217.3
[M+Na]+ 491.288018 216.8
[M-H]- 467.291524 227.4
[M+NH4]+ 486.332623 219.0
[M+K]+ 507.261958 207.6
[M+H-H2O]+ 451.296060 206.2
[M+HCOO]- 513.297001 233.9
[M+CH3COO]- 527.312651 235.2
[M+Na-2H]- 489.273466 221.4
[M]+ 468.29825142 227.4
[M]- 468.29934858 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.