CID 203080

2-(2-pyrrolidinoethyl)-3a,4,7,7a-tetrahydro-4,7-ethaneisoindoline dimethiodide

Structural Information

Molecular Formula
C18H32N2
SMILES
C[N+]1(CCCC1)CC[N+]2(CC3C4CCC(C3C2)C=C4)C
InChI
InChI=1S/C18H32N2/c1-19(9-3-4-10-19)11-12-20(2)13-17-15-5-6-16(8-7-15)18(17)14-20/h5-6,15-18H,3-4,7-14H2,1-2H3/q+2
InChIKey
OMVAFZOJTJKCRE-UHFFFAOYSA-N
Compound name
4-methyl-4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-4-azoniatricyclo[5.2.2.02,6]undec-8-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.25656 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.26384 163.5
[M+Na]+ 299.24578 166.2
[M-H]- 275.24928 163.0
[M+NH4]+ 294.29038 187.8
[M+K]+ 315.21972 150.6
[M+H-H2O]+ 259.25382 159.6
[M+HCOO]- 321.25476 170.1
[M+CH3COO]- 335.27041 192.4
[M+Na-2H]- 297.23123 170.7
[M]+ 276.25601 158.4
[M]- 276.25711 158.4
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.