CID 210246

21199-28-0

Structural Information

Molecular Formula
C21H27N3O2
SMILES
C[N+](C)(C)CCC[N+]1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C21H27N3O2/c1-24(2,3)16-6-12-22-13-9-17(10-14-22)11-15-23-20(25)18-7-4-5-8-19(18)21(23)26/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3/q+2
InChIKey
CCYXTTUIEGUPSF-UHFFFAOYSA-N
Compound name
3-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridin-1-ium-1-yl]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.21033 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.21761 189.9
[M+Na]+ 376.19955 196.7
[M-H]- 352.20305 196.4
[M+NH4]+ 371.24415 203.0
[M+K]+ 392.17349 180.8
[M+H-H2O]+ 336.20759 185.8
[M+HCOO]- 398.20853 208.6
[M+CH3COO]- 412.22418 207.6
[M+Na-2H]- 374.18500 197.6
[M]+ 353.20978 190.8
[M]- 353.21088 190.8
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.