CID 51059972

N-benzyl-1-(cyclohexyloxy)-n,n-dimethyl-1-oxo-2-dodecanaminium chloride

Structural Information

Molecular Formula
C27H46NO2
SMILES
CCCCCCCCCCC(C(=O)OC1CCCCC1)[N+](C)(C)CC2=CC=CC=C2
InChI
InChI=1S/C27H46NO2/c1-4-5-6-7-8-9-10-17-22-26(27(29)30-25-20-15-12-16-21-25)28(2,3)23-24-18-13-11-14-19-24/h11,13-14,18-19,25-26H,4-10,12,15-17,20-23H2,1-3H3/q+1
InChIKey
BUUOLRNUSJDNKU-UHFFFAOYSA-N
Compound name
benzyl-(1-cyclohexyloxy-1-oxododecan-2-yl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.35284 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.36012 212.6
[M+Na]+ 439.34206 209.7
[M-H]- 415.34556 217.0
[M+NH4]+ 434.38666 222.2
[M+K]+ 455.31600 200.4
[M+H-H2O]+ 399.35010 205.5
[M+HCOO]- 461.35104 227.1
[M+CH3COO]- 475.36669 226.9
[M+Na-2H]- 437.32751 212.1
[M]+ 416.35229 211.6
[M]- 416.35339 211.6
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.