CID 103438

Stearamidopropalkonium chloride

Structural Information

Molecular Formula
C30H55N2O
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C30H54N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30(33)31-26-22-27-32(2,3)28-29-23-19-18-20-24-29/h18-20,23-24H,4-17,21-22,25-28H2,1-3H3/p+1
InChIKey
AAXROMSFDUILLW-UHFFFAOYSA-O
Compound name
benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

137
Patents

459.43143 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.438706 228.4
[M+Na]+ 482.420648 225.7
[M-H]- 458.424154 229.5
[M+NH4]+ 477.465253 236.8
[M+K]+ 498.394588 214.5
[M+H-H2O]+ 442.428690 220.9
[M+HCOO]- 504.429631 246.6
[M+CH3COO]- 518.445281 241.4
[M+Na-2H]- 480.406096 228.3
[M]+ 459.43088142 234.0
[M]- 459.43197858 234.0
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

patents stripe