CID 34094

28003-34-1

Structural Information

Molecular Formula
C50H56N4O6
SMILES
C[N+](C)(CC1CCCCC1(C#N)OC(=O)C2=CC=CC=C2)C(=O)CC3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)[N+](C)(C)CC5CCCCC5(C#N)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C50H56N4O6/c1-53(2,33-43-19-11-13-29-49(43,35-51)59-47(57)41-15-7-5-8-16-41)45(55)31-37-21-25-39(26-22-37)40-27-23-38(24-28-40)32-46(56)54(3,4)34-44-20-12-14-30-50(44,36-52)60-48(58)42-17-9-6-10-18-42/h5-10,15-18,21-28,43-44H,11-14,19-20,29-34H2,1-4H3/q+2
InChIKey
QEKUAOKFKUMWKI-UHFFFAOYSA-N
Compound name
(2-benzoyloxy-2-cyanocyclohexyl)methyl-[2-[4-[4-[2-[(2-benzoyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.42 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.42728 269.5
[M+Na]+ 831.40922 277.3
[M+NH4]+ 826.45382 269.4
[M+K]+ 847.38316 264.4
[M-H]- 807.41272 266.5
[M+Na-2H]- 829.39467 271.8
[M]+ 808.41945 269.2
[M]- 808.42055 269.2
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.