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]+ 443.29045 209.7
[M+Na]+ 465.27239 210.8
[M-H]- 441.27589 215.2
[M+NH4]+ 460.31699 217.8
[M+K]+ 481.24633 196.3
[M+H-H2O]+ 425.28043 206.2
[M+HCOO]- 487.28137 226.5
[M+CH3COO]- 501.29702 223.1
[M+Na-2H]- 463.25784 215.9
[M]+ 442.28262 210.4
[M]- 442.28372 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.