CID 111773

Quaternium-70

Structural Information

Molecular Formula
C39H79N2O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC
InChI
InChI=1S/C39H78N2O3/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-38(42)40-34-32-35-41(3,4)37-39(43)44-36-31-29-27-25-23-18-16-14-12-10-8-6-2/h5-37H2,1-4H3/p+1
InChIKey
CARJGAHURMGKDU-UHFFFAOYSA-O
Compound name
dimethyl-[3-(octadecanoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2195
Patents

623.6091 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.61638 284.3
[M+Na]+ 646.59832 290.9
[M-H]- 622.60182 274.0
[M+NH4]+ 641.64292 286.1
[M+K]+ 662.57226 291.0
[M+H-H2O]+ 606.60636 276.7
[M+HCOO]- 668.60730 290.2
[M+CH3COO]- 682.62295 273.8
[M+Na-2H]- 644.58377 266.0
[M]+ 623.60855 280.7
[M]- 623.60965 280.7
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.