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

104
Patents

459.43143 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.43871 228.4
[M+Na]+ 482.42065 225.7
[M-H]- 458.42415 229.5
[M+NH4]+ 477.46525 236.8
[M+K]+ 498.39459 214.5
[M+H-H2O]+ 442.42869 220.9
[M+HCOO]- 504.42963 246.6
[M+CH3COO]- 518.44528 241.4
[M+Na-2H]- 480.40610 228.3
[M]+ 459.43088 234.0
[M]- 459.43198 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