CID 3078962

123489-63-4

Structural Information

Molecular Formula
C28H38N2O2
SMILES
CC1CC[N+](C1)(C)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(CCC(C4)C)C
InChI
InChI=1S/C28H38N2O2/c1-21-13-15-29(3,17-21)19-27(31)25-9-5-23(6-10-25)24-7-11-26(12-8-24)28(32)20-30(4)16-14-22(2)18-30/h5-12,21-22H,13-20H2,1-4H3/q+2
InChIKey
NHIMKJGHMGZYFT-UHFFFAOYSA-N
Compound name
2-(1,3-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.29333 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.30061 206.7
[M+Na]+ 457.28255 221.4
[M+NH4]+ 452.32715 218.3
[M+K]+ 473.25649 214.4
[M-H]- 433.28605 215.5
[M+Na-2H]- 455.26800 217.2
[M]+ 434.29278 212.3
[M]- 434.29388 212.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.