CID 22757067

1-octadecanaminium, n,n-dimethyl-n-(3-((1-oxooctadecyl)amino)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)

Structural Information

Molecular Formula
C41H85N2O
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C41H84N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(3,4)40-36-38-42-41(44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-40H2,1-4H3/p+1
InChIKey
IJIOTFRYTURWBG-UHFFFAOYSA-O
Compound name
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

621.6662 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.67348 294.4
[M+Na]+ 644.65542 300.4
[M-H]- 620.65892 279.6
[M+NH4]+ 639.70002 292.7
[M+K]+ 660.62936 301.5
[M+H-H2O]+ 604.66346 285.4
[M+HCOO]- 666.66440 300.9
[M+CH3COO]- 680.68005 277.2
[M+Na-2H]- 642.64087 274.3
[M]+ 621.66565 290.7
[M]- 621.66675 290.7
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.