CID 422024

Schembl4891693

Structural Information

Molecular Formula
C27H49N2O
SMILES
CCCCCCCCCCCCCCCCNC(=O)C[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1
InChIKey
JPYMIDLPHIHRNY-UHFFFAOYSA-O
Compound name
benzyl-[2-(hexadecylamino)-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

417.3845 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.39178 215.0
[M+Na]+ 440.37372 213.7
[M-H]- 416.37722 216.8
[M+NH4]+ 435.41832 225.3
[M+K]+ 456.34766 203.2
[M+H-H2O]+ 400.38176 208.2
[M+HCOO]- 462.38270 234.3
[M+CH3COO]- 476.39835 232.6
[M+Na-2H]- 438.35917 216.5
[M]+ 417.38395 219.6
[M]- 417.38505 219.6
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.