CID 34102

28003-38-5

Structural Information

Molecular Formula
C44H52N4O6
SMILES
C[N+](C)(CC1CCCCC1(C#N)OC(=O)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CC4CCCCC4(C#N)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C44H52N4O6/c1-47(2,27-37-19-11-13-25-43(37,31-45)53-41(51)35-15-7-5-8-16-35)29-39(49)33-21-23-34(24-22-33)40(50)30-48(3,4)28-38-20-12-14-26-44(38,32-46)54-42(52)36-17-9-6-10-18-36/h5-10,15-18,21-24,37-38H,11-14,19-20,25-30H2,1-4H3/q+2
InChIKey
JJGFKVPUIFRCNS-UHFFFAOYSA-N
Compound name
(2-benzoyloxy-2-cyanocyclohexyl)methyl-[2-[4-[2-[(2-benzoyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.3887 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.39598 276.4
[M+Na]+ 755.37792 278.4
[M-H]- 731.38142 282.0
[M+NH4]+ 750.42252 274.5
[M+K]+ 771.35186 260.9
[M+H-H2O]+ 715.38596 260.0
[M+HCOO]- 777.38690 277.0
[M+CH3COO]- 791.40255 272.6
[M+Na-2H]- 753.36337 272.1
[M]+ 732.38815 263.6
[M]- 732.38925 263.6
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.