CID 42793

Ammonium, (4,4'-biphenylylenebis(2-oxoethylene))bis((4-oxopentyl)dimethyl-, dibromide

Structural Information

Molecular Formula
C30H42N2O4
SMILES
CC(=O)CCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCCC(=O)C
InChI
InChI=1S/C30H42N2O4/c1-23(33)9-7-19-31(3,4)29(35)21-25-11-15-27(16-12-25)28-17-13-26(14-18-28)22-30(36)32(5,6)20-8-10-24(2)34/h11-18H,7-10,19-22H2,1-6H3/q+2
InChIKey
KXBLYFBWWSHFOE-UHFFFAOYSA-N
Compound name
[2-[4-[4-[2-[dimethyl(4-oxopentyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethyl-(4-oxopentyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.31445 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.32173 223.5
[M+Na]+ 517.30367 223.8
[M-H]- 493.30717 231.2
[M+NH4]+ 512.34827 230.5
[M+K]+ 533.27761 210.2
[M+H-H2O]+ 477.31171 219.3
[M+HCOO]- 539.31265 240.4
[M+CH3COO]- 553.32830 238.7
[M+Na-2H]- 515.28912 226.5
[M]+ 494.31390 226.5
[M]- 494.31500 226.5
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.