CID 3049373

64690-10-4

Structural Information

Molecular Formula
C38H68N4
SMILES
CCCCCCCNC1=CC=[N+](C=C1)CCCCCCCCCCCCCC[N+]2=CC=C(C=C2)NCCCCCCC
InChI
InChI=1S/C38H66N4/c1-3-5-7-17-21-29-39-37-25-33-41(34-26-37)31-23-19-15-13-11-9-10-12-14-16-20-24-32-42-35-27-38(28-36-42)40-30-22-18-8-6-4-2/h25-28,33-36H,3-24,29-32H2,1-2H3/p+2
InChIKey
RVFHYESMLKEYRU-UHFFFAOYSA-P
Compound name
N-heptyl-1-[14-[4-(heptylamino)pyridin-1-ium-1-yl]tetradecyl]pyridin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

580.5444 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.55168 262.2
[M+Na]+ 603.53362 257.6
[M-H]- 579.53712 261.6
[M+NH4]+ 598.57822 261.7
[M+K]+ 619.50756 237.1
[M+H-H2O]+ 563.54166 252.9
[M+HCOO]- 625.54260 276.4
[M+CH3COO]- 639.55825 256.5
[M+Na-2H]- 601.51907 262.0
[M]+ 580.54385 267.1
[M]- 580.54495 267.1
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.