CID 28368

Isocurine

Structural Information

Molecular Formula
C30H50N4
SMILES
CC[N+](CC)(CCN1CCN(CC1)CC[N+](CC)(CC)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C30H50N4/c1-5-33(6-2,27-29-15-11-9-12-16-29)25-23-31-19-21-32(22-20-31)24-26-34(7-3,8-4)28-30-17-13-10-14-18-30/h9-18H,5-8,19-28H2,1-4H3/q+2
InChIKey
HWAWKLANDAJARA-UHFFFAOYSA-N
Compound name
benzyl-[2-[4-[2-[benzyl(diethyl)azaniumyl]ethyl]piperazin-1-yl]ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

466.40353 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.41081 221.9
[M+Na]+ 489.39275 219.6
[M-H]- 465.39625 228.1
[M+NH4]+ 484.43735 226.9
[M+K]+ 505.36669 202.9
[M+H-H2O]+ 449.40079 213.9
[M+HCOO]- 511.40173 235.4
[M+CH3COO]- 525.41738 235.6
[M+Na-2H]- 487.37820 228.9
[M]+ 466.40298 218.5
[M]- 466.40408 218.5
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.