CID 33578

Diadonium

Structural Information

Molecular Formula
C32H54N2O4
SMILES
C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)C12CC3CC(C1)CC(C3)C2)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C32H54N2O4/c1-33(2,31-17-23-11-24(18-31)13-25(12-23)19-31)7-9-37-29(35)5-6-30(36)38-10-8-34(3,4)32-20-26-14-27(21-32)16-28(15-26)22-32/h23-28H,5-22H2,1-4H3/q+2
InChIKey
BXWDPSFAUYICRK-UHFFFAOYSA-N
Compound name
1-adamantyl-[2-[4-[2-[1-adamantyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

55
Patents

530.4084 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.41568 210.7
[M+Na]+ 553.39762 196.3
[M-H]- 529.40112 198.6
[M+NH4]+ 548.44222 224.1
[M+K]+ 569.37156 185.1
[M+H-H2O]+ 513.40566 200.3
[M+HCOO]- 575.40660 195.0
[M+CH3COO]- 589.42225 253.1
[M+Na-2H]- 551.38307 221.5
[M]+ 530.40785 208.5
[M]- 530.40895 208.5
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.