CID 34122

28043-32-5

Structural Information

Molecular Formula
C28H46N2O4
SMILES
C[N+](C)(CC1CCCCC1O)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3O
InChI
InChI=1S/C28H46N2O4/c1-29(2,17-23-9-5-7-11-25(23)31)19-27(33)21-13-15-22(16-14-21)28(34)20-30(3,4)18-24-10-6-8-12-26(24)32/h13-16,23-26,31-32H,5-12,17-20H2,1-4H3/q+2
InChIKey
DIUJBFJYYMXNIU-UHFFFAOYSA-N
Compound name
(2-hydroxycyclohexyl)methyl-[2-[4-[2-[(2-hydroxycyclohexyl)methyl-dimethylazaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.34576 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.35304 214.2
[M+Na]+ 497.33498 210.3
[M-H]- 473.33848 220.6
[M+NH4]+ 492.37958 220.0
[M+K]+ 513.30892 196.4
[M+H-H2O]+ 457.34302 210.4
[M+HCOO]- 519.34396 223.2
[M+CH3COO]- 533.35961 229.9
[M+Na-2H]- 495.32043 216.4
[M]+ 474.34521 205.3
[M]- 474.34631 205.3
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.