CID 3049397

1,9-bis(4-(heptylamino)-1-pyridinium)nonane dibromide

Structural Information

Molecular Formula
C33H58N4
SMILES
CCCCCCCNC1=CC=[N+](C=C1)CCCCCCCCC[N+]2=CC=C(C=C2)NCCCCCCC
InChI
InChI=1S/C33H56N4/c1-3-5-7-12-16-24-34-32-20-28-36(29-21-32)26-18-14-10-9-11-15-19-27-37-30-22-33(23-31-37)35-25-17-13-8-6-4-2/h20-23,28-31H,3-19,24-27H2,1-2H3/p+2
InChIKey
JDKLVCGAFJEPMA-UHFFFAOYSA-P
Compound name
N-heptyl-1-[9-[4-(heptylamino)pyridin-1-ium-1-yl]nonyl]pyridin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

510.46616 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.47344 241.6
[M+Na]+ 533.45538 239.2
[M-H]- 509.45888 242.1
[M+NH4]+ 528.49998 244.0
[M+K]+ 549.42932 219.7
[M+H-H2O]+ 493.46342 233.3
[M+HCOO]- 555.46436 257.6
[M+CH3COO]- 569.48001 242.4
[M+Na-2H]- 531.44083 243.9
[M]+ 510.46561 244.9
[M]- 510.46671 244.9
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.