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]+ 354.217606 189.9
[M+Na]+ 376.199548 196.7
[M-H]- 352.203054 196.4
[M+NH4]+ 371.244153 203.0
[M+K]+ 392.173488 180.8
[M+H-H2O]+ 336.207590 185.8
[M+HCOO]- 398.208531 208.6
[M+CH3COO]- 412.224181 207.6
[M+Na-2H]- 374.184996 197.6
[M]+ 353.20978142 190.8
[M]- 353.21087858 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.