CID 28711

17713-14-3

Structural Information

Molecular Formula
C39H62N4
SMILES
C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCCCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C
InChI
InChI=1S/C39H62N4/c1-42(36-22-16-23-37(42)31-40(30-36)28-34-18-10-8-11-19-34)26-14-6-4-3-5-7-15-27-43(2)38-24-17-25-39(43)33-41(32-38)29-35-20-12-9-13-21-35/h8-13,18-21,36-39H,3-7,14-17,22-33H2,1-2H3/q+2
InChIKey
JYQCBALTHZXQSQ-UHFFFAOYSA-N
Compound name
3-benzyl-9-[9-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)nonyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.49744 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.50472 257.4
[M+Na]+ 609.48666 252.1
[M-H]- 585.49016 257.1
[M+NH4]+ 604.53126 259.2
[M+K]+ 625.46060 231.3
[M+H-H2O]+ 569.49470 241.5
[M+HCOO]- 631.49564 252.8
[M+CH3COO]- 645.51129 248.8
[M+Na-2H]- 607.47211 255.9
[M]+ 586.49689 245.5
[M]- 586.49799 245.5
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.