CID 34104

28003-39-6

Structural Information

Molecular Formula
C42H54N2O6
SMILES
C[N+](C)(CC1CCCCC1OC(=O)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CC4CCCCC4OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C42H54N2O6/c1-43(2,27-35-19-11-13-21-39(35)49-41(47)33-15-7-5-8-16-33)29-37(45)31-23-25-32(26-24-31)38(46)30-44(3,4)28-36-20-12-14-22-40(36)50-42(48)34-17-9-6-10-18-34/h5-10,15-18,23-26,35-36,39-40H,11-14,19-22,27-30H2,1-4H3/q+2
InChIKey
GUWHFAFBQSGRRI-UHFFFAOYSA-N
Compound name
(2-benzoyloxycyclohexyl)methyl-[2-[4-[2-[(2-benzoyloxycyclohexyl)methyl-dimethylazaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.3982 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.40548 267.0
[M+Na]+ 705.38742 258.1
[M-H]- 681.39092 279.0
[M+NH4]+ 700.43202 262.8
[M+K]+ 721.36136 245.2
[M+H-H2O]+ 665.39546 257.2
[M+HCOO]- 727.39640 273.9
[M+CH3COO]- 741.41205 267.9
[M+Na-2H]- 703.37287 265.8
[M]+ 682.39765 259.8
[M]- 682.39875 259.8
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.