CID 53974

77967-05-6

Structural Information

Molecular Formula
C26H38N2O4
SMILES
C[N+](C)(CCO)C(=O)CCC1=CC=C(C=C1)C2=CC=C(C=C2)CCC(=O)[N+](C)(C)CCO
InChI
InChI=1S/C26H38N2O4/c1-27(2,17-19-29)25(31)15-9-21-5-11-23(12-6-21)24-13-7-22(8-14-24)10-16-26(32)28(3,4)18-20-30/h5-8,11-14,29-30H,9-10,15-20H2,1-4H3/q+2
InChIKey
MFWPFSSBWWROIW-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-[3-[4-[4-[3-[2-hydroxyethyl(dimethyl)azaniumyl]-3-oxopropyl]phenyl]phenyl]propanoyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.28317 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.290446 209.7
[M+Na]+ 465.272388 210.8
[M-H]- 441.275894 215.3
[M+NH4]+ 460.316993 217.8
[M+K]+ 481.246328 196.3
[M+H-H2O]+ 425.280430 206.2
[M+HCOO]- 487.281371 226.5
[M+CH3COO]- 501.297021 223.1
[M+Na-2H]- 463.257836 215.9
[M]+ 442.28262142 210.4
[M]- 442.28371858 210.4
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.