CID 38454

Acetyl-seco-hemicholinium-3

Structural Information

Molecular Formula
C28H38N2O6
SMILES
CC(=O)OCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCOC(=O)C
InChI
InChI=1S/C28H38N2O6/c1-21(31)35-17-15-29(3,4)27(33)19-23-7-11-25(12-8-23)26-13-9-24(10-14-26)20-28(34)30(5,6)16-18-36-22(2)32/h7-14H,15-20H2,1-6H3/q+2
InChIKey
YFGLWAZFHXVUDV-UHFFFAOYSA-N
Compound name
2-acetyloxyethyl-[2-[4-[4-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

498.27298 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.28026 221.3
[M+Na]+ 521.26220 222.1
[M-H]- 497.26570 229.4
[M+NH4]+ 516.30680 223.9
[M+K]+ 537.23614 210.3
[M+H-H2O]+ 481.27024 217.0
[M+HCOO]- 543.27118 235.9
[M+CH3COO]- 557.28683 235.5
[M+Na-2H]- 519.24765 226.0
[M]+ 498.27243 226.0
[M]- 498.27353 226.0
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.