CID 3058547

Pan-w-25

Structural Information

Molecular Formula
C22H34NO6
SMILES
CC(C)C(=O)OCC(COC(=O)C(C)C)(COC(=O)C(C)C)C1=CC=[N+](C=C1)C
InChI
InChI=1S/C22H34NO6/c1-15(2)19(24)27-12-22(13-28-20(25)16(3)4,14-29-21(26)17(5)6)18-8-10-23(7)11-9-18/h8-11,15-17H,12-14H2,1-7H3/q+1
InChIKey
RAHJHAZOXALKBA-UHFFFAOYSA-N
Compound name
[3-(2-methylpropanoyloxy)-2-(2-methylpropanoyloxymethyl)-2-(1-methylpyridin-1-ium-4-yl)propyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.23862 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.24590 198.9
[M+Na]+ 431.22784 201.1
[M-H]- 407.23134 200.3
[M+NH4]+ 426.27244 200.3
[M+K]+ 447.20178 196.0
[M+H-H2O]+ 391.23588 194.0
[M+HCOO]- 453.23682 212.1
[M+CH3COO]- 467.25247 219.1
[M+Na-2H]- 429.21329 197.2
[M]+ 408.23807 205.1
[M]- 408.23917 205.1
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.