CID 4583936

Schembl4890872

Structural Information

Molecular Formula
C27H48NO2
SMILES
CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1
InChIKey
BDTUDUVSLLJWQK-UHFFFAOYSA-N
Compound name
benzyl-(1-hexoxy-1-oxododecan-2-yl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

418.3685 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.37578 216.4
[M+Na]+ 441.35772 215.7
[M-H]- 417.36122 218.5
[M+NH4]+ 436.40232 226.9
[M+K]+ 457.33166 206.3
[M+H-H2O]+ 401.36576 210.1
[M+HCOO]- 463.36670 234.0
[M+CH3COO]- 477.38235 230.2
[M+Na-2H]- 439.34317 216.3
[M]+ 418.36795 222.5
[M]- 418.36905 222.5
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.