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
3
Annotation Hits

0
References

193
Patents

459.43143 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.438706 228.8
[M+Na]+ 482.420648 226.0
[M-H]- 458.424154 230.1
[M+NH4]+ 477.465253 237.3
[M+K]+ 498.394588 215.3
[M+H-H2O]+ 442.428690 221.6
[M+HCOO]- 504.429631 246.1
[M+CH3COO]- 518.445281 242.0
[M+Na-2H]- 480.406096 227.6
[M]+ 459.43088142 233.8
[M]- 459.43197858 233.8
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