CID 87905

19035-84-8

Structural Information

Molecular Formula
C28H26N2O2
SMILES
CC1=CC=[N+](C=C1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4=CC=C(C=C4)C
InChI
InChI=1S/C28H26N2O2/c1-21-11-15-29(16-12-21)19-27(31)25-7-3-23(4-8-25)24-5-9-26(10-6-24)28(32)20-30-17-13-22(2)14-18-30/h3-18H,19-20H2,1-2H3/q+2
InChIKey
ALMPEYOWKDQNDX-UHFFFAOYSA-N
Compound name
2-(4-methylpyridin-1-ium-1-yl)-1-[4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.19943 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20671 216.7
[M+Na]+ 445.18865 221.3
[M-H]- 421.19215 226.2
[M+NH4]+ 440.23325 221.6
[M+K]+ 461.16259 203.2
[M+H-H2O]+ 405.19669 208.2
[M+HCOO]- 467.19763 232.7
[M+CH3COO]- 481.21328 216.4
[M+Na-2H]- 443.17410 220.4
[M]+ 422.19888 214.6
[M]- 422.19998 214.6
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.