CID 105491

Isostearaminopropalkonium chloride

Structural Information

Molecular Formula
C30H55N2O
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C30H54N2O/c1-28(2)21-16-13-11-9-7-5-6-8-10-12-14-19-24-30(33)31-25-20-26-32(3,4)27-29-22-17-15-18-23-29/h15,17-18,22-23,28H,5-14,16,19-21,24-27H2,1-4H3/p+1
InChIKey
CGTAKBAGTGAAJN-UHFFFAOYSA-O
Compound name
benzyl-dimethyl-[3-(16-methylheptadecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

229
Patents

459.43143 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.43871 226.6
[M+Na]+ 482.42065 235.0
[M+NH4]+ 477.46525 232.6
[M+K]+ 498.39459 226.0
[M-H]- 458.42415 230.2
[M+Na-2H]- 480.40610 229.6
[M]+ 459.43088 229.0
[M]- 459.43198 229.0
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