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]+ 499.280256 221.3
[M+Na]+ 521.262198 222.1
[M-H]- 497.265704 229.4
[M+NH4]+ 516.306803 223.9
[M+K]+ 537.236138 210.3
[M+H-H2O]+ 481.270240 217.0
[M+HCOO]- 543.271181 235.9
[M+CH3COO]- 557.286831 235.5
[M+Na-2H]- 519.247646 226.0
[M]+ 498.27243142 226.0
[M]- 498.27352858 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.