CID 34098

28003-36-3

Structural Information

Molecular Formula
C48H58N2O6
SMILES
C[N+](C)(CC1CCCCC1OC(=O)C2=CC=CC=C2)C(=O)CC3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)[N+](C)(C)CC5CCCCC5OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C48H58N2O6/c1-49(2,33-41-19-11-13-21-43(41)55-47(53)39-15-7-5-8-16-39)45(51)31-35-23-27-37(28-24-35)38-29-25-36(26-30-38)32-46(52)50(3,4)34-42-20-12-14-22-44(42)56-48(54)40-17-9-6-10-18-40/h5-10,15-18,23-30,41-44H,11-14,19-22,31-34H2,1-4H3/q+2
InChIKey
SGPLRXZXIFXQDG-UHFFFAOYSA-N
Compound name
(2-benzoyloxycyclohexyl)methyl-[2-[4-[4-[2-[(2-benzoyloxycyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.4295 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.436776 285.8
[M+Na]+ 781.418718 275.7
[M-H]- 757.422224 299.6
[M+NH4]+ 776.463323 277.9
[M+K]+ 797.392658 262.6
[M+H-H2O]+ 741.426760 273.8
[M+HCOO]- 803.427701 291.1
[M+CH3COO]- 817.443351 279.7
[M+Na-2H]- 779.404166 283.1
[M]+ 758.42895142 277.6
[M]- 758.43004858 277.6
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.